CID 43323

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

Structural Information

Molecular Formula
C18H28N2O3
SMILES
CCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C18H28N2O3/c1-2-13-22-17-9-7-8-16(15-17)19-18(21)23-14-12-20-10-5-3-4-6-11-20/h7-9,15H,2-6,10-14H2,1H3,(H,19,21)
InChIKey
AXRPJVOAEOFWES-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(3-propoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.21 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.21728 177.8
[M+Na]+ 343.19922 185.2
[M+NH4]+ 338.24382 183.2
[M+K]+ 359.17316 180.2
[M-H]- 319.20272 180.0
[M+Na-2H]- 341.18467 182.5
[M]+ 320.20945 179.2
[M]- 320.21055 179.2
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.