CID 43343

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

Structural Information

Molecular Formula
C22H36N2O3
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C22H36N2O3/c1-2-3-4-7-12-18-26-21-14-9-8-13-20(21)23-22(25)27-19-17-24-15-10-5-6-11-16-24/h8-9,13-14H,2-7,10-12,15-19H2,1H3,(H,23,25)
InChIKey
KLDYSQQNJFXXIA-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.27258 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.27986 192.4
[M+Na]+ 399.26180 191.0
[M-H]- 375.26530 196.1
[M+NH4]+ 394.30640 201.3
[M+K]+ 415.23574 192.5
[M+H-H2O]+ 359.26984 182.5
[M+HCOO]- 421.27078 208.7
[M+CH3COO]- 435.28643 219.8
[M+Na-2H]- 397.24725 191.7
[M]+ 376.27203 189.7
[M]- 376.27313 189.7
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.