477313-38-5 (C25H21BrClN3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl)Br

InChI

InChI=1S/C25H21BrClN3O2S2/c1-14-6-11-19(18(26)12-14)28-21(31)13-33-25-29-23-22(17-4-2-3-5-20(17)34-23)24(32)30(25)16-9-7-15(27)8-10-16/h6-12H,2-5,13H2,1H3,(H,28,31)

InChIKey

OPDFWNFUFLIMTA-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-methylphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-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]+	574.001976	205.9
[M+Na]+	595.983918	219.5
[M-H]-	571.987424	217.2
[M+NH4]+	591.028523	217.6
[M+K]+	611.957858	204.3
[M+H-H2O]+	555.991960	206.0
[M+HCOO]-	617.992901	209.6
[M+CH3COO]-	632.008551	216.4
[M+Na-2H]-	593.969366	207.9
[M]+	572.99415142	230.9
[M]-	572.99524858	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.001976

205.9

[M+Na]+

595.983918

219.5

[M-H]-

571.987424

217.2

[M+NH4]+

591.028523

217.6

[M+K]+

611.957858

204.3

[M+H-H2O]+

555.991960

206.0

[M+HCOO]-

617.992901

209.6

[M+CH3COO]-

632.008551

216.4

[M+Na-2H]-

593.969366

207.9

[M]+

572.99415142

230.9

[M]-

572.99524858

230.9

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

477313-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe