CID 135434420

Chembl379881

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
C1=CC=C(C=C1)CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C18H15N3O6S/c22-13-12(17(24)25)20-15(21-16(13)23)14-11(7-9-28-14)19-18(26)27-8-6-10-4-2-1-3-5-10/h1-5,7,9,22H,6,8H2,(H,19,26)(H,24,25)(H,20,21,23)
InChIKey
HQHVKUJMKGPJFY-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(2-phenylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.06815 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07543 188.7
[M+Na]+ 424.05737 195.2
[M-H]- 400.06087 193.0
[M+NH4]+ 419.10197 196.4
[M+K]+ 440.03131 189.8
[M+H-H2O]+ 384.06541 180.2
[M+HCOO]- 446.06635 202.5
[M+CH3COO]- 460.08200 213.1
[M+Na-2H]- 422.04282 187.5
[M]+ 401.06760 191.2
[M]- 401.06870 191.2
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.