CID 3063953

2-((dimethylamino)methyl)-1-methylcyclohexanol benzoate hydrochloride

Structural Information

Molecular Formula
C17H25NO2
SMILES
CC1(CCCCC1CN(C)C)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H25NO2/c1-17(12-8-7-11-15(17)13-18(2)3)20-16(19)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
InChIKey
ZPGJDFCPBINNQC-UHFFFAOYSA-N
Compound name
[2-[(dimethylamino)methyl]-1-methylcyclohexyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.18854 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.195816 167.0
[M+Na]+ 298.177758 170.4
[M-H]- 274.181264 173.9
[M+NH4]+ 293.222363 185.0
[M+K]+ 314.151698 169.1
[M+H-H2O]+ 258.185800 159.4
[M+HCOO]- 320.186741 187.2
[M+CH3COO]- 334.202391 204.5
[M+Na-2H]- 296.163206 169.3
[M]+ 275.18799142 165.5
[M]- 275.18908858 165.5
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.