CID 43339

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

Structural Information

Molecular Formula
C21H34N2O3
SMILES
CCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C21H34N2O3/c1-2-3-4-11-17-25-20-13-8-7-12-19(20)22-21(24)26-18-16-23-14-9-5-6-10-15-23/h7-8,12-13H,2-6,9-11,14-18H2,1H3,(H,22,24)
InChIKey
BVDVMYAMDVEMCE-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(2-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 188.2
[M+Na]+ 385.24618 187.2
[M-H]- 361.24968 192.1
[M+NH4]+ 380.29078 197.7
[M+K]+ 401.22012 189.0
[M+H-H2O]+ 345.25422 178.5
[M+HCOO]- 407.25516 204.9
[M+CH3COO]- 421.27081 217.1
[M+Na-2H]- 383.23163 188.0
[M]+ 362.25641 185.2
[M]- 362.25751 185.2
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.