CID 6447003

Cyclohexanone, 2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-

Structural Information

Molecular Formula
C15H16O3
SMILES
CC1CCC(=O)/C(=C/C2=CC3=C(C=C2)OCO3)/C1
InChI
InChI=1S/C15H16O3/c1-10-2-4-13(16)12(6-10)7-11-3-5-14-15(8-11)18-9-17-14/h3,5,7-8,10H,2,4,6,9H2,1H3/b12-7+
InChIKey
XPYZDCFXCMXPDU-KPKJPENVSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.117216 154.0
[M+Na]+ 267.099158 161.1
[M-H]- 243.102664 162.5
[M+NH4]+ 262.143763 171.6
[M+K]+ 283.073098 159.4
[M+H-H2O]+ 227.107200 148.1
[M+HCOO]- 289.108141 172.0
[M+CH3COO]- 303.123791 166.6
[M+Na-2H]- 265.084606 157.5
[M]+ 244.10939142 152.5
[M]- 244.11048858 152.5
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.