CID 43295

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

Structural Information

Molecular Formula
C18H28N2O3
SMILES
CCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C18H28N2O3/c1-2-14-22-17-10-6-5-9-16(17)19-18(21)23-15-13-20-11-7-3-4-8-12-20/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,19,21)
InChIKey
ZROCLOSICGARRW-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(2-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 175.5
[M+Na]+ 343.19922 175.8
[M-H]- 319.20272 180.0
[M+NH4]+ 338.24382 186.6
[M+K]+ 359.17316 178.2
[M+H-H2O]+ 303.20726 166.4
[M+HCOO]- 365.20820 193.2
[M+CH3COO]- 379.22385 208.7
[M+Na-2H]- 341.18467 176.8
[M]+ 320.20945 171.6
[M]- 320.21055 171.6
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.