CID 135602095

Chembl437708

Structural Information

Molecular Formula
C16H13N3O3S
SMILES
C1=CC=C(C=C1)CNC(=O)C2=C(C(=O)NC(=N2)C3=CC=CS3)O
InChI
InChI=1S/C16H13N3O3S/c20-13-12(15(21)17-9-10-5-2-1-3-6-10)18-14(19-16(13)22)11-7-4-8-23-11/h1-8,20H,9H2,(H,17,21)(H,18,19,22)
InChIKey
HGXMRTJYNJENOK-UHFFFAOYSA-N
Compound name
N-benzyl-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9
Patents

327.06775 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07503 172.5
[M+Na]+ 350.05697 180.9
[M-H]- 326.06047 178.1
[M+NH4]+ 345.10157 184.3
[M+K]+ 366.03091 174.2
[M+H-H2O]+ 310.06501 164.1
[M+HCOO]- 372.06595 188.9
[M+CH3COO]- 386.08160 182.8
[M+Na-2H]- 348.04242 173.4
[M]+ 327.06720 172.9
[M]- 327.06830 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.