CID 54717321

Chembl205086

Structural Information

Molecular Formula
C16H11N3O6S
SMILES
C1=CC=C(C=C1)CN2C(=NC(=C(C2=O)O)C(=O)O)C3=C(C=CS3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O6S/c20-12-11(16(22)23)17-14(13-10(19(24)25)6-7-26-13)18(15(12)21)8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,22,23)
InChIKey
JKAIXMFBXMLCIJ-UHFFFAOYSA-N
Compound name
1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.03687 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04415 180.4
[M+Na]+ 396.02609 187.7
[M-H]- 372.02959 186.6
[M+NH4]+ 391.07069 189.3
[M+K]+ 412.00003 178.3
[M+H-H2O]+ 356.03413 176.3
[M+HCOO]- 418.03507 196.4
[M+CH3COO]- 432.05072 202.8
[M+Na-2H]- 394.01154 182.4
[M]+ 373.03632 181.3
[M]- 373.03742 181.3
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.