CID 3068029

Phenol, 2-(4-phenyl-5-(1-pyrrolidinyl)-4h-1,2,4-triazol-3-yl)-

Structural Information

Molecular Formula
C18H18N4O
SMILES
C1CCN(C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4O
InChI
InChI=1S/C18H18N4O/c23-16-11-5-4-10-15(16)17-19-20-18(21-12-6-7-13-21)22(17)14-8-2-1-3-9-14/h1-5,8-11,23H,6-7,12-13H2
InChIKey
URDUJAKSCVKBAD-UHFFFAOYSA-N
Compound name
2-(4-phenyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.14807 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.155346 170.6
[M+Na]+ 329.137288 178.0
[M-H]- 305.140794 177.4
[M+NH4]+ 324.181893 182.1
[M+K]+ 345.111228 171.8
[M+H-H2O]+ 289.145330 159.3
[M+HCOO]- 351.146271 188.3
[M+CH3COO]- 365.161921 180.6
[M+Na-2H]- 327.122736 170.5
[M]+ 306.14752142 167.5
[M]- 306.14861858 167.5
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.