CID 135434464

Chembl380869

Structural Information

Molecular Formula
C16H12N4O5S
SMILES
C1=CC=C(C=C1)NC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H12N4O5S/c21-11-10(15(23)24)19-13(20-14(11)22)12-9(6-7-26-12)18-16(25)17-8-4-2-1-3-5-8/h1-7,21H,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKey
IXNMVGNDMQPGCH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(phenylcarbamoylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.05283 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06011 180.6
[M+Na]+ 395.04205 187.4
[M-H]- 371.04555 185.2
[M+NH4]+ 390.08665 189.2
[M+K]+ 411.01599 181.6
[M+H-H2O]+ 355.05009 172.2
[M+HCOO]- 417.05103 195.8
[M+CH3COO]- 431.06668 210.5
[M+Na-2H]- 393.02750 181.0
[M]+ 372.05228 180.3
[M]- 372.05338 180.3
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.