PubChemLite - 2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3-chloro-4-methylphenyl)acetamide (C25H21BrClN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

BPMQQMXHHFTSPV-UHFFFAOYSA-N

Compound name

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)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]+	574.00198	205.9
[M+Na]+	595.98392	219.5
[M-H]-	571.98742	217.2
[M+NH4]+	591.02852	217.6
[M+K]+	611.95786	204.3
[M+H-H2O]+	555.99196	206.0
[M+HCOO]-	617.99290	209.6
[M+CH3COO]-	632.00855	216.4
[M+Na-2H]-	593.96937	207.9
[M]+	572.99415	230.9
[M]-	572.99525	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.00198

205.9

[M+Na]+

595.98392

219.5

[M-H]-

571.98742

217.2

[M+NH4]+

591.02852

217.6

[M+K]+

611.95786

204.3

[M+H-H2O]+

555.99196

206.0

[M+HCOO]-

617.99290

209.6

[M+CH3COO]-

632.00855

216.4

[M+Na-2H]-

593.96937

207.9

[M]+

572.99415

230.9

[M]-

572.99525

230.9

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

2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3-chloro-4-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe