CID 135434626

Chembl1080764

Structural Information

Molecular Formula
C16H12N4O7S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H12N4O7S2/c21-12-11(15(23)24)18-13(19-14(12)22)9-6-28-7-10(9)17-16(25)20-29(26,27)8-4-2-1-3-5-8/h1-7,21H,(H,23,24)(H2,17,20,25)(H,18,19,22)
InChIKey
MGZBIBOBYYINBG-UHFFFAOYSA-N
Compound name
2-[4-(benzenesulfonylcarbamoylamino)thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.01474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.02202 193.4
[M+Na]+ 459.00396 199.6
[M-H]- 435.00746 197.2
[M+NH4]+ 454.04856 199.1
[M+K]+ 474.97790 193.3
[M+H-H2O]+ 419.01200 186.1
[M+HCOO]- 481.01294 202.2
[M+CH3COO]- 495.02859 218.6
[M+Na-2H]- 456.98941 195.4
[M]+ 436.01419 194.6
[M]- 436.01529 194.6
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.