CID 6447004

2,6-bis(1,3-benzodioxol-5-ylmethylene)-4-methylcyclohexanone

Structural Information

Molecular Formula
C23H20O5
SMILES
CC1C/C(=C\C2=CC3=C(C=C2)OCO3)/C(=O)/C(=C\C4=CC5=C(C=C4)OCO5)/C1
InChI
InChI=1S/C23H20O5/c1-14-6-17(8-15-2-4-19-21(10-15)27-12-25-19)23(24)18(7-14)9-16-3-5-20-22(11-16)28-13-26-20/h2-5,8-11,14H,6-7,12-13H2,1H3/b17-8-,18-9+
InChIKey
RALKIKVKPXPBJR-IADIARBNSA-N
Compound name
(2Z,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.13107 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13835 188.3
[M+Na]+ 399.12029 195.5
[M-H]- 375.12379 201.9
[M+NH4]+ 394.16489 200.1
[M+K]+ 415.09423 194.1
[M+H-H2O]+ 359.12833 183.1
[M+HCOO]- 421.12927 202.3
[M+CH3COO]- 435.14492 199.0
[M+Na-2H]- 397.10574 187.6
[M]+ 376.13052 189.1
[M]- 376.13162 189.1
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.