CID 6447018

6-(1,3-benzodioxol-5-ylmethylene)-2-((dimethylamino)methyl)-2-methylcyclohexanol

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC1(CCC/C(=C/C2=CC3=C(C=C2)OCO3)/C1O)CN(C)C
InChI
InChI=1S/C18H25NO3/c1-18(11-19(2)3)8-4-5-14(17(18)20)9-13-6-7-15-16(10-13)22-12-21-15/h6-7,9-10,17,20H,4-5,8,11-12H2,1-3H3/b14-9-
InChIKey
OYPMLGBWGFRXAS-ZROIWOOFSA-N
Compound name
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-methylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 173.3
[M+Na]+ 326.17266 178.4
[M-H]- 302.17616 181.3
[M+NH4]+ 321.21726 190.1
[M+K]+ 342.14660 177.4
[M+H-H2O]+ 286.18070 166.9
[M+HCOO]- 348.18164 189.9
[M+CH3COO]- 362.19729 206.8
[M+Na-2H]- 324.15811 175.6
[M]+ 303.18289 172.5
[M]- 303.18399 172.5
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.