CID 6434565

58344-54-0

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(C)(C)CC(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C15H18O3/c1-15(2,3)9-12(16)6-4-11-5-7-13-14(8-11)18-10-17-13/h4-8H,9-10H2,1-3H3/b6-4+
InChIKey
LNGZEQJRNZOUHD-GQCTYLIASA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-5,5-dimethylhex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.5
[M+Na]+ 269.11482 164.6
[M-H]- 245.11832 163.0
[M+NH4]+ 264.15942 175.3
[M+K]+ 285.08876 164.0
[M+H-H2O]+ 229.12286 152.7
[M+HCOO]- 291.12380 175.9
[M+CH3COO]- 305.13945 192.7
[M+Na-2H]- 267.10027 163.0
[M]+ 246.12505 161.0
[M]- 246.12615 161.0
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.