PubChemLite - 578762-82-0 (C20H19Cl2N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19Cl2N3O2S2/c1-2-25-19(27)17-12-5-3-4-6-15(12)29-18(17)24-20(25)28-10-16(26)23-14-9-11(21)7-8-13(14)22/h7-9H,2-6,10H2,1H3,(H,23,26)

InChIKey

ZKIKKLHESGQXGZ-UHFFFAOYSA-N

Compound name

N-(2,5-dichlorophenyl)-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]+	468.03685	200.7
[M+Na]+	490.01879	211.7
[M-H]-	466.02229	206.3
[M+NH4]+	485.06339	213.0
[M+K]+	505.99273	203.3
[M+H-H2O]+	450.02683	195.3
[M+HCOO]-	512.02777	200.6
[M+CH3COO]-	526.04342	209.3
[M+Na-2H]-	488.00424	199.7
[M]+	467.02902	209.2
[M]-	467.03012	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.03685

200.7

[M+Na]+

490.01879

211.7

[M-H]-

466.02229

206.3

[M+NH4]+

485.06339

213.0

[M+K]+

505.99273

203.3

[M+H-H2O]+

450.02683

195.3

[M+HCOO]-

512.02777

200.6

[M+CH3COO]-

526.04342

209.3

[M+Na-2H]-

488.00424

199.7

[M]+

467.02902

209.2

[M]-

467.03012

209.2

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

578762-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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