CID 43335

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

Structural Information

Molecular Formula
C20H32N2O3
SMILES
CCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C20H32N2O3/c1-2-3-8-15-24-19-11-9-10-18(17-19)21-20(23)25-16-14-22-12-6-4-5-7-13-22/h9-11,17H,2-8,12-16H2,1H3,(H,21,23)
InChIKey
MCAXRVREDYBYDL-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(3-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.2413 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.24858 184.0
[M+Na]+ 371.23052 183.5
[M-H]- 347.23402 188.1
[M+NH4]+ 366.27512 194.0
[M+K]+ 387.20446 185.4
[M+H-H2O]+ 331.23856 174.5
[M+HCOO]- 393.23950 201.0
[M+CH3COO]- 407.25515 214.3
[M+Na-2H]- 369.21597 184.3
[M]+ 348.24075 180.7
[M]- 348.24185 180.7
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.