CID 145710611

4-[(4-carboxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C17H13N3O4
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)C(=O)O)N3C=NC=N3)C(=O)O
InChI
InChI=1S/C17H13N3O4/c21-16(22)13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)17(23)24/h1-10,15H,(H,21,22)(H,23,24)
InChIKey
OMYQMDBEDMTHOJ-UHFFFAOYSA-N
Compound name
4-[(4-carboxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 171.5
[M+Na]+ 346.07982 177.9
[M-H]- 322.08332 175.4
[M+NH4]+ 341.12442 180.8
[M+K]+ 362.05376 173.6
[M+H-H2O]+ 306.08786 161.6
[M+HCOO]- 368.08880 188.1
[M+CH3COO]- 382.10445 202.0
[M+Na-2H]- 344.06527 172.4
[M]+ 323.09005 170.8
[M]- 323.09115 170.8
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.