CID 56766398

2-(1,5-diphenyl-1h-1,2,3-triazol-4-yl)acetic acid

Structural Information

Molecular Formula
C16H13N3O2
SMILES
C1=CC=C(C=C1)C2=C(N=NN2C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C16H13N3O2/c20-15(21)11-14-16(12-7-3-1-4-8-12)19(18-17-14)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)
InChIKey
QCEVJEHMLDUGLO-UHFFFAOYSA-N
Compound name
2-(1,5-diphenyltriazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10077 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 163.0
[M+Na]+ 302.08999 171.1
[M-H]- 278.09349 168.0
[M+NH4]+ 297.13459 175.3
[M+K]+ 318.06393 165.8
[M+H-H2O]+ 262.09803 152.8
[M+HCOO]- 324.09897 182.9
[M+CH3COO]- 338.11462 174.0
[M+Na-2H]- 300.07544 166.6
[M]+ 279.10022 162.8
[M]- 279.10132 162.8
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.