CID 135427952

Chembl206569

Structural Information

Molecular Formula
C16H11N3O5S
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H11N3O5S/c20-11-10(16(23)24)18-13(19-15(11)22)12-9(6-7-25-12)17-14(21)8-4-2-1-3-5-8/h1-7,20H,(H,17,21)(H,23,24)(H,18,19,22)
InChIKey
VRUFAVXVBJJZDM-UHFFFAOYSA-N
Compound name
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.04193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04921 177.9
[M+Na]+ 380.03115 185.7
[M-H]- 356.03465 182.6
[M+NH4]+ 375.07575 187.5
[M+K]+ 396.00509 179.8
[M+H-H2O]+ 340.03919 169.9
[M+HCOO]- 402.04013 192.2
[M+CH3COO]- 416.05578 205.6
[M+Na-2H]- 378.01660 177.3
[M]+ 357.04138 178.4
[M]- 357.04248 178.4
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.