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]+ 322.15502 176.3
[M+Na]+ 344.13696 181.5
[M-H]- 320.14046 180.3
[M+NH4]+ 339.18156 186.3
[M+K]+ 360.11090 176.1
[M+H-H2O]+ 304.14500 165.6
[M+HCOO]- 366.14594 193.4
[M+CH3COO]- 380.16159 202.8
[M+Na-2H]- 342.12241 180.7
[M]+ 321.14719 175.7
[M]- 321.14829 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.