PubChemLite - 618879-72-4 (C21H22BrN3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3)Br)C)SC4=C2CCCC4

InChI

InChI=1S/C21H22BrN3O2S2/c1-3-25-20(27)18-14-6-4-5-7-16(14)29-19(18)24-21(25)28-11-17(26)23-15-9-8-13(22)10-12(15)2/h8-10H,3-7,11H2,1-2H3,(H,23,26)

InChIKey

AVROHHAQFISQOX-UHFFFAOYSA-N

Compound name

N-(4-bromo-2-methylphenyl)-2-[(3-ethyl-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]+	492.04098	188.6
[M+Na]+	514.02292	201.4
[M-H]-	490.02642	196.9
[M+NH4]+	509.06752	202.8
[M+K]+	529.99686	187.0
[M+H-H2O]+	474.03096	188.5
[M+HCOO]-	536.03190	196.3
[M+CH3COO]-	550.04755	199.9
[M+Na-2H]-	512.00837	190.9
[M]+	491.03315	212.4
[M]-	491.03425	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.04098

188.6

[M+Na]+

514.02292

201.4

[M-H]-

490.02642

196.9

[M+NH4]+

509.06752

202.8

[M+K]+

529.99686

187.0

[M+H-H2O]+

474.03096

188.5

[M+HCOO]-

536.03190

196.3

[M+CH3COO]-

550.04755

199.9

[M+Na-2H]-

512.00837

190.9

[M]+

491.03315

212.4

[M]-

491.03425

212.4

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

618879-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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