CID 53364540

1402612-55-8

Structural Information

Molecular Formula
C27H26N4O
SMILES
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2
InChIKey
JKJMWHULJIOKPJ-UHFFFAOYSA-N
Compound name
(2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

422.21066 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21794 205.0
[M+Na]+ 445.19988 208.9
[M-H]- 421.20338 214.0
[M+NH4]+ 440.24448 209.2
[M+K]+ 461.17382 200.4
[M+H-H2O]+ 405.20792 190.0
[M+HCOO]- 467.20886 218.6
[M+CH3COO]- 481.22451 211.2
[M+Na-2H]- 443.18533 203.5
[M]+ 422.21011 199.5
[M]- 422.21121 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe