CID 43341

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

Structural Information

Molecular Formula
C23H38N2O3
SMILES
CCCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C23H38N2O3/c1-2-3-4-5-8-13-19-27-22-15-10-9-14-21(22)24-23(26)28-20-18-25-16-11-6-7-12-17-25/h9-10,14-15H,2-8,11-13,16-20H2,1H3,(H,24,26)
InChIKey
BLSMWBJEGKTGGP-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(2-octoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.28824 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.295516 196.5
[M+Na]+ 413.277458 194.8
[M-H]- 389.280964 200.1
[M+NH4]+ 408.322063 204.9
[M+K]+ 429.251398 196.1
[M+H-H2O]+ 373.285500 186.5
[M+HCOO]- 435.286441 212.6
[M+CH3COO]- 449.302091 222.6
[M+Na-2H]- 411.262906 195.4
[M]+ 390.28769142 194.2
[M]- 390.28878858 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.