CID 293198

Nsc159533

Structural Information

Molecular Formula
C23H19N3O2
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2C3=C(C=CC(=C3)C(=O)O)C)C4=CC=CC=C4
InChI
InChI=1S/C23H19N3O2/c1-15-8-11-18(12-9-15)22-25-24-21(17-6-4-3-5-7-17)26(22)20-14-19(23(27)28)13-10-16(20)2/h3-14H,1-2H3,(H,27,28)
InChIKey
DRLOGUUVORGWQR-UHFFFAOYSA-N
Compound name
4-methyl-3-[3-(4-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.14774 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15502 189.9
[M+Na]+ 392.13696 198.7
[M-H]- 368.14046 198.5
[M+NH4]+ 387.18156 198.6
[M+K]+ 408.11090 191.3
[M+H-H2O]+ 352.14500 178.3
[M+HCOO]- 414.14594 208.3
[M+CH3COO]- 428.16159 199.6
[M+Na-2H]- 390.12241 189.8
[M]+ 369.14719 190.5
[M]- 369.14829 190.5
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.