PubChemLite - 587012-55-3 (C21H21Br2N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Br)C)Br)SC4=C2CCCC4

InChI

InChI=1S/C21H21Br2N3O2S2/c1-3-26-20(28)17-12-6-4-5-7-15(12)30-19(17)25-21(26)29-10-16(27)24-18-13(22)8-11(2)9-14(18)23/h8-9H,3-7,10H2,1-2H3,(H,24,27)

InChIKey

IXOBKKURGGZHGO-UHFFFAOYSA-N

Compound name

N-(2,6-dibromo-4-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]+	569.95148	171.3
[M+Na]+	591.93342	183.1
[M-H]-	567.93692	179.8
[M+NH4]+	586.97802	184.3
[M+K]+	607.90736	166.4
[M+H-H2O]+	551.94146	179.9
[M+HCOO]-	613.94240	176.5
[M+CH3COO]-	627.95805	182.8
[M+Na-2H]-	589.91887	175.0
[M]+	568.94365	209.5
[M]-	568.94475	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.95148

171.3

[M+Na]+

591.93342

183.1

[M-H]-

567.93692

179.8

[M+NH4]+

586.97802

184.3

[M+K]+

607.90736

166.4

[M+H-H2O]+

551.94146

179.9

[M+HCOO]-

613.94240

176.5

[M+CH3COO]-

627.95805

182.8

[M+Na-2H]-

589.91887

175.0

[M]+

568.94365

209.5

[M]-

568.94475

209.5

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

587012-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe