CID 3068025

Phenol, 2-(4-phenyl-5-((4-(4-pyridinyl)butyl)amino)-4h-1,2,4-triazol-3-yl)-

Structural Information

Molecular Formula
C23H23N5O
SMILES
C1=CC=C(C=C1)N2C(=NN=C2NCCCCC3=CC=NC=C3)C4=CC=CC=C4O
InChI
InChI=1S/C23H23N5O/c29-21-12-5-4-11-20(21)22-26-27-23(28(22)19-9-2-1-3-10-19)25-15-7-6-8-18-13-16-24-17-14-18/h1-5,9-14,16-17,29H,6-8,15H2,(H,25,27)
InChIKey
FGRIGRJOVRDSLH-UHFFFAOYSA-N
Compound name
2-[4-phenyl-5-(4-pyridin-4-ylbutylamino)-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.19025 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.197526 192.2
[M+Na]+ 408.179468 198.4
[M-H]- 384.182974 198.2
[M+NH4]+ 403.224073 198.1
[M+K]+ 424.153408 189.9
[M+H-H2O]+ 368.187510 178.9
[M+HCOO]- 430.188451 210.8
[M+CH3COO]- 444.204101 200.0
[M+Na-2H]- 406.164916 195.6
[M]+ 385.18970142 191.6
[M]- 385.19079858 191.6
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.