CID 6446429

58345-03-2

Structural Information

Molecular Formula
C13H15ClO3
SMILES
CC(C)C(/C=C/C1=CC2=C(C=C1Cl)OCO2)O
InChI
InChI=1S/C13H15ClO3/c1-8(2)11(15)4-3-9-5-12-13(6-10(9)14)17-7-16-12/h3-6,8,11,15H,7H2,1-2H3/b4-3+
InChIKey
RRDSKDGCAFHCRD-ONEGZZNKSA-N
Compound name
(E)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07097 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 158.0
[M+Na]+ 277.06019 166.0
[M-H]- 253.06369 162.3
[M+NH4]+ 272.10479 175.7
[M+K]+ 293.03413 163.6
[M+H-H2O]+ 237.06823 153.8
[M+HCOO]- 299.06917 171.2
[M+CH3COO]- 313.08482 191.2
[M+Na-2H]- 275.04564 160.6
[M]+ 254.07042 161.8
[M]- 254.07152 161.8
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.