CID 6447005

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

Structural Information

Molecular Formula
C18H23NO3
SMILES
CC1(CCC/C(=C/C2=CC3=C(C=C2)OCO3)/C1=O)CN(C)C
InChI
InChI=1S/C18H23NO3/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/h6-7,9-10H,4-5,8,11-12H2,1-3H3/b14-9-
InChIKey
BZKHOKRSWKVKOA-ZROIWOOFSA-N
Compound name
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1678 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 171.6
[M+Na]+ 324.157018 177.5
[M-H]- 300.160524 181.1
[M+NH4]+ 319.201623 189.1
[M+K]+ 340.130958 176.7
[M+H-H2O]+ 284.165060 165.0
[M+HCOO]- 346.166001 190.0
[M+CH3COO]- 360.181651 208.5
[M+Na-2H]- 322.142466 174.3
[M]+ 301.16725142 171.9
[M]- 301.16834858 171.9
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.