CID 6435800

Cinnamic acid, alpha-(hexahydro-1h-azepin-1-ylmethyl)benzyl ester, hydrochloride

Structural Information

Molecular Formula
C23H27NO2
SMILES
C1CCCN(CC1)CC(C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C23H27NO2/c25-23(16-15-20-11-5-3-6-12-20)26-22(21-13-7-4-8-14-21)19-24-17-9-1-2-10-18-24/h3-8,11-16,22H,1-2,9-10,17-19H2/b16-15+
InChIKey
REJKAUFMILLIIB-FOCLMDBBSA-N
Compound name
[2-(azepan-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2042 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.211476 185.6
[M+Na]+ 372.193418 185.4
[M-H]- 348.196924 192.4
[M+NH4]+ 367.238023 195.0
[M+K]+ 388.167358 184.9
[M+H-H2O]+ 332.201460 176.3
[M+HCOO]- 394.202401 200.9
[M+CH3COO]- 408.218051 211.3
[M+Na-2H]- 370.178866 185.6
[M]+ 349.20365142 178.4
[M]- 349.20474858 178.4
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.