CID 177546088

2,4-diphenyl-2-[(1h-1,2,4-triazol-1-yl)methyl]butanoic acid

Structural Information

Molecular Formula
C19H19N3O2
SMILES
C1=CC=C(C=C1)CCC(CN2C=NC=N2)(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C19H19N3O2/c23-18(24)19(13-22-15-20-14-21-22,17-9-5-2-6-10-17)12-11-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,23,24)
InChIKey
LRFBZJOMEMEOLU-UHFFFAOYSA-N
Compound name
2,4-diphenyl-2-(1,2,4-triazol-1-ylmethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

321.14774 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.155016 176.3
[M+Na]+ 344.136958 181.5
[M-H]- 320.140464 180.3
[M+NH4]+ 339.181563 186.3
[M+K]+ 360.110898 176.1
[M+H-H2O]+ 304.145000 165.6
[M+HCOO]- 366.145941 193.4
[M+CH3COO]- 380.161591 202.8
[M+Na-2H]- 342.122406 180.7
[M]+ 321.14719142 175.7
[M]- 321.14828858 175.7
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.