CID 135434739

Chembl1079177

Structural Information

Molecular Formula
C17H13N3O6S
SMILES
C1=CC=C(C=C1)COC(=O)NC2=C(C=CS2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13N3O6S/c21-12-11(16(23)24)18-13(19-14(12)22)10-6-7-27-15(10)20-17(25)26-8-9-4-2-1-3-5-9/h1-7,21H,8H2,(H,20,25)(H,23,24)(H,18,19,22)
InChIKey
NUILNSUHYMGBRD-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.05252 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05980 184.6
[M+Na]+ 410.04174 191.6
[M-H]- 386.04524 189.1
[M+NH4]+ 405.08634 192.9
[M+K]+ 426.01568 186.4
[M+H-H2O]+ 370.04978 176.2
[M+HCOO]- 432.05072 198.7
[M+CH3COO]- 446.06637 210.2
[M+Na-2H]- 408.02719 183.9
[M]+ 387.05197 186.7
[M]- 387.05307 186.7
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.