CID 53364533

1402612-58-1

Structural Information

Molecular Formula
C27H26N4O2
SMILES
COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN(N=N3)C(=O)N4CCCCC4C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O2/c1-33-24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-19-31(29-28-25)27(32)30-18-6-5-9-26(30)23-7-3-2-4-8-23/h2-4,7-8,10-17,19,26H,5-6,9,18H2,1H3
InChIKey
OEHLNQDRVMDXQD-UHFFFAOYSA-N
Compound name
[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

3
Patents

438.20557 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.21285 208.7
[M+Na]+ 461.19479 213.1
[M-H]- 437.19829 218.1
[M+NH4]+ 456.23939 212.4
[M+K]+ 477.16873 205.4
[M+H-H2O]+ 421.20283 193.7
[M+HCOO]- 483.20377 222.3
[M+CH3COO]- 497.21942 215.0
[M+Na-2H]- 459.18024 206.5
[M]+ 438.20502 204.9
[M]- 438.20612 204.9
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