CID 6446999

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

Structural Information

Molecular Formula
C15H16O3
SMILES
CC1CCC/C(=C\C2=CC3=C(C=C2)OCO3)/C1=O
InChI
InChI=1S/C15H16O3/c1-10-3-2-4-12(15(10)16)7-11-5-6-13-14(8-11)18-9-17-13/h5-8,10H,2-4,9H2,1H3/b12-7+
InChIKey
IURLLHLADSUIRP-KPKJPENVSA-N
Compound name
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

244.10994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 154.0
[M+Na]+ 267.09916 161.1
[M-H]- 243.10266 162.5
[M+NH4]+ 262.14376 171.6
[M+K]+ 283.07310 159.4
[M+H-H2O]+ 227.10720 148.1
[M+HCOO]- 289.10814 172.0
[M+CH3COO]- 303.12379 166.6
[M+Na-2H]- 265.08461 157.5
[M]+ 244.10939 152.5
[M]- 244.11049 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

literature stripe

Patent stripe

patents stripe