PubChemLite - 586993-85-3 (C22H24ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Cl)C)C)SC4=C2CCCC4

InChI

InChI=1S/C22H24ClN3O2S2/c1-4-26-21(28)18-14-7-5-6-8-16(14)30-20(18)25-22(26)29-11-17(27)24-19-13(3)9-12(2)10-15(19)23/h9-10H,4-8,11H2,1-3H3,(H,24,27)

InChIKey

PRZWWZSYUVRRSJ-UHFFFAOYSA-N

Compound name

N-(2-chloro-4,6-dimethylphenyl)-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]+	462.10713	204.8
[M+Na]+	484.08907	215.5
[M-H]-	460.09257	210.8
[M+NH4]+	479.13367	217.0
[M+K]+	500.06301	207.0
[M+H-H2O]+	444.09711	198.6
[M+HCOO]-	506.09805	208.7
[M+CH3COO]-	520.11370	213.5
[M+Na-2H]-	482.07452	202.8
[M]+	461.09930	213.3
[M]-	461.10040	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.10713

204.8

[M+Na]+

484.08907

215.5

[M-H]-

460.09257

210.8

[M+NH4]+

479.13367

217.0

[M+K]+

500.06301

207.0

[M+H-H2O]+

444.09711

198.6

[M+HCOO]-

506.09805

208.7

[M+CH3COO]-

520.11370

213.5

[M+Na-2H]-

482.07452

202.8

[M]+

461.09930

213.3

[M]-

461.10040

213.3

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

586993-85-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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