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]+ 295.15535 168.9
[M+Na]+ 317.13729 176.5
[M-H]- 293.14079 174.1
[M+NH4]+ 312.18189 180.8
[M+K]+ 333.11123 170.9
[M+H-H2O]+ 277.14533 158.6
[M+HCOO]- 339.14627 189.2
[M+CH3COO]- 353.16192 179.4
[M+Na-2H]- 315.12274 172.0
[M]+ 294.14752 168.3
[M]- 294.14862 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.