CID 11300448

Bn110 free base

Structural Information

Molecular Formula
C16H25NO3
SMILES
CN(C)CC1CCC(CC1(C2=CC(=CC=C2)OC)O)O
InChI
InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
InChIKey
LQJLLAOISDVBJM-UHFFFAOYSA-N
Compound name
6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

864
Patents

279.18344 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.19072 166.1
[M+Na]+ 302.17266 170.8
[M-H]- 278.17616 171.0
[M+NH4]+ 297.21726 183.2
[M+K]+ 318.14660 168.8
[M+H-H2O]+ 262.18070 159.4
[M+HCOO]- 324.18164 184.7
[M+CH3COO]- 338.19729 201.6
[M+Na-2H]- 300.15811 168.1
[M]+ 279.18289 164.3
[M]- 279.18399 164.3
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

patents stripe