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]+ 233.080836 151.5
[M+Na]+ 255.062778 158.4
[M-H]- 231.066284 155.7
[M+NH4]+ 250.107383 168.7
[M+K]+ 271.036718 157.3
[M+H-H2O]+ 215.070820 146.4
[M+HCOO]- 277.071761 169.9
[M+CH3COO]- 291.087411 186.1
[M+Na-2H]- 253.048226 155.5
[M]+ 232.07301142 152.9
[M]- 232.07410858 152.9
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.