CID 43331

Carbanilic acid, p-butoxy-, 2-(hexahydro-1h-azepin-1-yl)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C19H30N2O3
SMILES
CCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2
InChI
InChI=1S/C19H30N2O3/c1-2-3-15-23-18-10-8-17(9-11-18)20-19(22)24-16-14-21-12-6-4-5-7-13-21/h8-11H,2-7,12-16H2,1H3,(H,20,22)
InChIKey
XGPZMLPVKOPMSS-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl N-(4-butoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.22565 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.23293 179.7
[M+Na]+ 357.21487 179.6
[M-H]- 333.21837 184.1
[M+NH4]+ 352.25947 190.3
[M+K]+ 373.18881 181.8
[M+H-H2O]+ 317.22291 170.5
[M+HCOO]- 379.22385 197.1
[M+CH3COO]- 393.23950 211.5
[M+Na-2H]- 355.20032 180.6
[M]+ 334.22510 176.1
[M]- 334.22620 176.1
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.