CID 51731

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

Structural Information

Molecular Formula
C21H34N2O3
SMILES
CCCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C21H34N2O3/c1-2-3-4-9-17-25-20-12-10-19(11-13-20)22-21(24)26-18-16-23-14-7-5-6-8-15-23/h10-13H,2-9,14-18H2,1H3,(H,22,24)
InChIKey
CBNSMMHQLKTBMG-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(4-hexoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.25696 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.26424 190.4
[M+Na]+ 385.24618 197.3
[M+NH4]+ 380.29078 195.4
[M+K]+ 401.22012 191.6
[M-H]- 361.24968 192.5
[M+Na-2H]- 383.23163 194.3
[M]+ 362.25641 191.7
[M]- 362.25751 191.7
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

No patent data available for this compound.