CID 386450

Nsc678479

Structural Information

Molecular Formula
C17H14N4O4
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2NC(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H14N4O4/c1-10-6-8-11(9-7-10)14-18-19-17(25)21(14)20-15(22)12-4-2-3-5-13(12)16(23)24/h2-9H,1H3,(H,19,25)(H,20,22)(H,23,24)
InChIKey
QQRWCWVNNZNERE-UHFFFAOYSA-N
Compound name
2-[[3-(4-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10878 176.0
[M+Na]+ 361.09072 183.9
[M-H]- 337.09422 180.7
[M+NH4]+ 356.13532 185.1
[M+K]+ 377.06466 178.5
[M+H-H2O]+ 321.09876 166.2
[M+HCOO]- 383.09970 194.8
[M+CH3COO]- 397.11535 207.6
[M+Na-2H]- 359.07617 177.1
[M]+ 338.10095 175.3
[M]- 338.10205 175.3
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.