N-[4-(acetylamino)phenyl]-2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide (C25H21ClN4O3S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H21ClN4O3S2/c1-14(31)27-16-7-9-17(10-8-16)28-21(32)13-34-25-29-23-22(19-3-2-4-20(19)35-23)24(33)30(25)18-11-5-15(26)6-12-18/h5-12H,2-4,13H2,1H3,(H,27,31)(H,28,32)

InChIKey

XCBKRSYAKHCBHN-UHFFFAOYSA-N

Compound name

N-(4-acetamidophenyl)-2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	525.081616	219.8
[M+Na]+	547.063558	229.7
[M-H]-	523.067064	229.8
[M+NH4]+	542.108163	230.4
[M+K]+	563.037498	222.0
[M+H-H2O]+	507.071600	214.0
[M+HCOO]-	569.072541	227.2
[M+CH3COO]-	583.088191	228.1
[M+Na-2H]-	545.049006	218.6
[M]+	524.07379142	228.9
[M]-	524.07488858	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.081616

219.8

[M+Na]+

547.063558

229.7

[M-H]-

523.067064

229.8

[M+NH4]+

542.108163

230.4

[M+K]+

563.037498

222.0

[M+H-H2O]+

507.071600

214.0

[M+HCOO]-

569.072541

227.2

[M+CH3COO]-

583.088191

228.1

[M+Na-2H]-

545.049006

218.6

[M]+

524.07379142

228.9

[M]-

524.07488858

228.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-[4-(acetylamino)phenyl]-2-{[3-(4-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe