PubChemLite - Schembl13647264 (C17H13ClN4O7S2)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C(=O)NC(=N1)C2=CSC=C2NC(=O)NS(=O)(=O)C3=CC=CC=C3Cl)O

InChI

InChI=1S/C17H13ClN4O7S2/c1-29-16(25)12-13(23)15(24)21-14(20-12)8-6-30-7-10(8)19-17(26)22-31(27,28)11-5-3-2-4-9(11)18/h2-7,23H,1H3,(H2,19,22,26)(H,20,21,24)

InChIKey

SGSXNYIHWPMCIM-UHFFFAOYSA-N

Compound name

methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-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]+	484.99870	202.8
[M+Na]+	506.98064	210.3
[M-H]-	482.98414	208.6
[M+NH4]+	502.02524	208.8
[M+K]+	522.95458	203.8
[M+H-H2O]+	466.98868	196.4
[M+HCOO]-	528.98962	208.6
[M+CH3COO]-	543.00527	227.4
[M+Na-2H]-	504.96609	203.9
[M]+	483.99087	208.7
[M]-	483.99197	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.99870

202.8

[M+Na]+

506.98064

210.3

[M-H]-

482.98414

208.6

[M+NH4]+

502.02524

208.8

[M+K]+

522.95458

203.8

[M+H-H2O]+

466.98868

196.4

[M+HCOO]-

528.98962

208.6

[M+CH3COO]-

543.00527

227.4

[M+Na-2H]-

504.96609

203.9

[M]+

483.99087

208.7

[M]-

483.99197

208.7

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

Schembl13647264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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