CID 3068019

2-(5-((4-methylphenyl)amino)-4-phenyl-4h-1,2,4-triazol-3-yl)phenol

Structural Information

Molecular Formula
C21H18N4O
SMILES
CC1=CC=C(C=C1)NC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4O
InChI
InChI=1S/C21H18N4O/c1-15-11-13-16(14-12-15)22-21-24-23-20(18-9-5-6-10-19(18)26)25(21)17-7-3-2-4-8-17/h2-14,26H,1H3,(H,22,24)
InChIKey
JXHBMNUNLPAEMB-UHFFFAOYSA-N
Compound name
2-[5-(4-methylanilino)-4-phenyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.14807 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15535 181.2
[M+Na]+ 365.13729 189.4
[M-H]- 341.14079 189.5
[M+NH4]+ 360.18189 190.7
[M+K]+ 381.11123 181.6
[M+H-H2O]+ 325.14533 169.5
[M+HCOO]- 387.14627 202.0
[M+CH3COO]- 401.16192 191.1
[M+Na-2H]- 363.12274 184.8
[M]+ 342.14752 180.1
[M]- 342.14862 180.1
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.