CID 49049

Benzoic acid, 2-(cyclohexylamino)butyl ester, hydrochloride

Structural Information

Molecular Formula
C17H25NO2
SMILES
CCC(COC(=O)C1=CC=CC=C1)NC2CCCCC2
InChI
InChI=1S/C17H25NO2/c1-2-15(18-16-11-7-4-8-12-16)13-20-17(19)14-9-5-3-6-10-14/h3,5-6,9-10,15-16,18H,2,4,7-8,11-13H2,1H3
InChIKey
BTZNRWGZXNHOKW-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)butyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.19582 167.8
[M+Na]+ 298.17776 168.7
[M-H]- 274.18126 172.4
[M+NH4]+ 293.22236 182.5
[M+K]+ 314.15170 166.2
[M+H-H2O]+ 258.18580 159.4
[M+HCOO]- 320.18674 186.4
[M+CH3COO]- 334.20239 201.2
[M+Na-2H]- 296.16321 169.1
[M]+ 275.18799 163.6
[M]- 275.18909 163.6
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

patents stripe