PubChemLite - Schembl5793568 (C19H23ClN2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)COC(=O)OCCS(=O)(=O)C)C(=O)OCCC2=CC(=CC=C2)Cl

InChI

InChI=1S/C19H23ClN2O7S2/c1-12-16(17(23)27-7-6-13-4-3-5-14(20)10-13)15(22-18(30)21-12)11-29-19(24)28-8-9-31(2,25)26/h3-5,10,15H,6-9,11H2,1-2H3,(H2,21,22,30)

InChIKey

VYPNWZLRGFMTPB-UHFFFAOYSA-N

Compound name

2-(3-chlorophenyl)ethyl 6-methyl-4-(2-methylsulfonylethoxycarbonyloxymethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

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]+	491.07078	203.7
[M+Na]+	513.05272	208.0
[M-H]-	489.05622	204.0
[M+NH4]+	508.09732	208.2
[M+K]+	529.02666	201.2
[M+H-H2O]+	473.06076	197.0
[M+HCOO]-	535.06170	202.0
[M+CH3COO]-	549.07735	225.5
[M+Na-2H]-	511.03817	201.0
[M]+	490.06295	209.8
[M]-	490.06405	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.07078

203.7

[M+Na]+

513.05272

208.0

[M-H]-

489.05622

204.0

[M+NH4]+

508.09732

208.2

[M+K]+

529.02666

201.2

[M+H-H2O]+

473.06076

197.0

[M+HCOO]-

535.06170

202.0

[M+CH3COO]-

549.07735

225.5

[M+Na-2H]-

511.03817

201.0

[M]+

490.06295

209.8

[M]-

490.06405

209.8

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

Schembl5793568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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