CID 390143

Nsc687211

Structural Information

Molecular Formula
C12H12N4O4
SMILES
CCC1=NNC(=O)N1NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H12N4O4/c1-2-9-13-14-12(20)16(9)15-10(17)7-5-3-4-6-8(7)11(18)19/h3-6H,2H2,1H3,(H,14,20)(H,15,17)(H,18,19)
InChIKey
LHESCLQDNZTGBT-UHFFFAOYSA-N
Compound name
2-[(3-ethyl-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

276.08585 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09313 159.6
[M+Na]+ 299.07507 167.7
[M-H]- 275.07857 160.8
[M+NH4]+ 294.11967 171.5
[M+K]+ 315.04901 163.9
[M+H-H2O]+ 259.08311 151.0
[M+HCOO]- 321.08405 178.8
[M+CH3COO]- 335.09970 195.1
[M+Na-2H]- 297.06052 161.4
[M]+ 276.08530 159.3
[M]- 276.08640 159.3
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.