CID 3068029

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

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]+ 307.15535 170.6
[M+Na]+ 329.13729 178.0
[M-H]- 305.14079 177.4
[M+NH4]+ 324.18189 182.1
[M+K]+ 345.11123 171.8
[M+H-H2O]+ 289.14533 159.3
[M+HCOO]- 351.14627 188.3
[M+CH3COO]- 365.16192 180.6
[M+Na-2H]- 327.12274 170.5
[M]+ 306.14752 167.5
[M]- 306.14862 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.