CID 3042766

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

Structural Information

Molecular Formula
C15H22N2O2
SMILES
C1CCCN(CC1)CCOC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C15H22N2O2/c18-15(16-14-8-4-3-5-9-14)19-13-12-17-10-6-1-2-7-11-17/h3-5,8-9H,1-2,6-7,10-13H2,(H,16,18)
InChIKey
XHPUIWKMZCHHRV-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.16812 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17540 159.9
[M+Na]+ 285.15734 160.8
[M-H]- 261.16084 164.6
[M+NH4]+ 280.20194 173.1
[M+K]+ 301.13128 162.9
[M+H-H2O]+ 245.16538 151.4
[M+HCOO]- 307.16632 178.4
[M+CH3COO]- 321.18197 197.2
[M+Na-2H]- 283.14279 163.4
[M]+ 262.16757 153.3
[M]- 262.16867 153.3
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

No patent data available for this compound.