CID 91057

Einecs 245-937-8

Structural Information

Molecular Formula
C22H27NO
SMILES
CC1=C(C(N(CC1)CC2=CC=CC=C2)CC3=CC=C(C=C3)OC)C
InChI
InChI=1S/C22H27NO/c1-17-13-14-23(16-20-7-5-4-6-8-20)22(18(17)2)15-19-9-11-21(24-3)12-10-19/h4-12,22H,13-16H2,1-3H3
InChIKey
FGVXHUJLIAKCEK-UHFFFAOYSA-N
Compound name
1-benzyl-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6-dihydro-2H-pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

321.20926 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.21654 180.7
[M+Na]+ 344.19848 186.7
[M-H]- 320.20198 188.4
[M+NH4]+ 339.24308 193.5
[M+K]+ 360.17242 181.1
[M+H-H2O]+ 304.20652 170.4
[M+HCOO]- 366.20746 199.6
[M+CH3COO]- 380.22311 211.7
[M+Na-2H]- 342.18393 181.9
[M]+ 321.20871 180.3
[M]- 321.20981 180.3
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

patents stripe