CID 135446974

Chembl183928

Structural Information

Molecular Formula
C16H13N3O5S2
SMILES
C1=CC=C(C=C1)CS(=O)(=O)NC(=O)C2=C(C(=O)NC(=N2)C3=CC=CS3)O
InChI
InChI=1S/C16H13N3O5S2/c20-13-12(17-14(18-16(13)22)11-7-4-8-25-11)15(21)19-26(23,24)9-10-5-2-1-3-6-10/h1-8,20H,9H2,(H,19,21)(H,17,18,22)
InChIKey
FKTUGMUVGGGMFB-UHFFFAOYSA-N
Compound name
N-benzylsulfonyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.02966 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03694 186.8
[M+Na]+ 414.01888 195.1
[M-H]- 390.02238 191.9
[M+NH4]+ 409.06348 195.9
[M+K]+ 429.99282 187.8
[M+H-H2O]+ 374.02692 179.5
[M+HCOO]- 436.02786 196.9
[M+CH3COO]- 450.04351 209.5
[M+Na-2H]- 412.00433 188.2
[M]+ 391.02911 188.8
[M]- 391.03021 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.