CID 3068025

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

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]+ 386.19753 192.2
[M+Na]+ 408.17947 198.4
[M-H]- 384.18297 198.2
[M+NH4]+ 403.22407 198.1
[M+K]+ 424.15341 189.9
[M+H-H2O]+ 368.18751 178.9
[M+HCOO]- 430.18845 210.8
[M+CH3COO]- 444.20410 200.0
[M+Na-2H]- 406.16492 195.6
[M]+ 385.18970 191.6
[M]- 385.19080 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.