CID 6447005

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

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]+ 302.17508 171.6
[M+Na]+ 324.15702 177.5
[M-H]- 300.16052 181.1
[M+NH4]+ 319.20162 189.1
[M+K]+ 340.13096 176.7
[M+H-H2O]+ 284.16506 165.0
[M+HCOO]- 346.16600 190.0
[M+CH3COO]- 360.18165 208.5
[M+Na-2H]- 322.14247 174.3
[M]+ 301.16725 171.9
[M]- 301.16835 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.