CID 6446418

1-penten-3-one, 4,4-dimethyl-1-(2-methoxy-4,5-methylenedioxyphenyl)-

Structural Information

Molecular Formula
C15H18O4
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1OC)OCO2
InChI
InChI=1S/C15H18O4/c1-15(2,3)14(16)6-5-10-7-12-13(19-9-18-12)8-11(10)17-4/h5-8H,9H2,1-4H3/b6-5+
InChIKey
TXELCICVIOTPKC-AATRIKPKSA-N
Compound name
(E)-1-(6-methoxy-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 159.9
[M+Na]+ 285.109718 167.8
[M-H]- 261.113224 165.8
[M+NH4]+ 280.154323 177.3
[M+K]+ 301.083658 167.8
[M+H-H2O]+ 245.117760 155.2
[M+HCOO]- 307.118701 178.5
[M+CH3COO]- 321.134351 196.1
[M+Na-2H]- 283.095166 165.0
[M]+ 262.11995142 165.2
[M]- 262.12104858 165.2
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.