CID 56593268

(2e,4e)-5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoic acid

Structural Information

Molecular Formula
C13H12O4
SMILES
C/C(=C\C=C\C1=CC2=C(C=C1)OCO2)/C(=O)O
InChI
InChI=1S/C13H12O4/c1-9(13(14)15)3-2-4-10-5-6-11-12(7-10)17-8-16-11/h2-7H,8H2,1H3,(H,14,15)/b4-2+,9-3+
InChIKey
JPNDXYMKKRYZSG-QIAUARBPSA-N
Compound name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.07356 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 151.0
[M+Na]+ 255.06278 161.3
[M+NH4]+ 250.10738 157.6
[M+K]+ 271.03672 158.9
[M-H]- 231.06628 153.3
[M+Na-2H]- 253.04823 152.7
[M]+ 232.07301 152.8
[M]- 232.07411 152.8
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.