CID 3068016

82619-88-3

Structural Information

Molecular Formula
C17H18N4O
SMILES
CC(C)NC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O
InChI
InChI=1S/C17H18N4O/c1-12(2)18-17-20-19-16(14-10-6-7-11-15(14)22)21(17)13-8-4-3-5-9-13/h3-12,22H,1-2H3,(H,18,20)
InChIKey
VNFSZTZTTZJGAX-UHFFFAOYSA-N
Compound name
2-[4-phenyl-5-(propan-2-ylamino)-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14807 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.155346 168.9
[M+Na]+ 317.137288 176.5
[M-H]- 293.140794 174.1
[M+NH4]+ 312.181893 180.8
[M+K]+ 333.111228 170.9
[M+H-H2O]+ 277.145330 158.6
[M+HCOO]- 339.146271 189.2
[M+CH3COO]- 353.161921 179.4
[M+Na-2H]- 315.122736 172.0
[M]+ 294.14752142 168.3
[M]- 294.14861858 168.3
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.