CID 216120

Cyclopropanecarboxylic acid, 2,2-diphenyl-, 2-(hexahydro-1h-azepin-1-yl)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C24H29NO2
SMILES
C1CCCN(CC1)CCOC(=O)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2
InChIKey
OIIISLKZBWYMRA-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl 2,2-diphenylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.21982 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.22710 185.4
[M+Na]+ 386.20904 187.9
[M-H]- 362.21254 195.6
[M+NH4]+ 381.25364 192.0
[M+K]+ 402.18298 188.1
[M+H-H2O]+ 346.21708 176.3
[M+HCOO]- 408.21802 201.8
[M+CH3COO]- 422.23367 193.0
[M+Na-2H]- 384.19449 186.6
[M]+ 363.21927 181.5
[M]- 363.22037 181.5
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.