CID 3056584

2-(dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol acetate

Structural Information

Molecular Formula
C18H27NO3
SMILES
CC(=O)OC1(CCCCC1CN(C)C)C2=CC(=CC=C2)OC
InChI
InChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3
InChIKey
LQUPISJKOHCHAY-UHFFFAOYSA-N
Compound name
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

305.1991 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.206376 173.8
[M+Na]+ 328.188318 177.5
[M-H]- 304.191824 180.8
[M+NH4]+ 323.232923 190.7
[M+K]+ 344.162258 176.7
[M+H-H2O]+ 288.196360 166.0
[M+HCOO]- 350.197301 193.8
[M+CH3COO]- 364.212951 210.7
[M+Na-2H]- 326.173766 175.0
[M]+ 305.19855142 174.5
[M]- 305.19964858 174.5
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

patents stripe