CID 6446413

58344-72-2

Structural Information

Molecular Formula
C13H13ClO3
SMILES
CC(C)C(=O)/C=C/C1=CC2=C(C=C1Cl)OCO2
InChI
InChI=1S/C13H13ClO3/c1-8(2)11(15)4-3-9-5-12-13(6-10(9)14)17-7-16-12/h3-6,8H,7H2,1-2H3/b4-3+
InChIKey
PYSBCKVQJBTGFL-ONEGZZNKSA-N
Compound name
(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.05533 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06261 156.3
[M+Na]+ 275.04455 165.2
[M-H]- 251.04805 162.1
[M+NH4]+ 270.08915 174.7
[M+K]+ 291.01849 163.0
[M+H-H2O]+ 235.05259 152.0
[M+HCOO]- 297.05353 171.3
[M+CH3COO]- 311.06918 192.9
[M+Na-2H]- 273.03000 159.4
[M]+ 252.05478 161.4
[M]- 252.05588 161.4
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.