CID 54736824

2-hydroxy-5-isobutylhexa-2,4-dienoate

Structural Information

Molecular Formula
C10H14O5
SMILES
CC(C)C/C(=C\C=C(\C(=O)O)/O)/C(=O)O
InChI
InChI=1S/C10H14O5/c1-6(2)5-7(9(12)13)3-4-8(11)10(14)15/h3-4,6,11H,5H2,1-2H3,(H,12,13)(H,14,15)/b7-3+,8-4-
InChIKey
SKQCJYIOECWCBR-JHYGWMECSA-N
Compound name
(2Z,4E)-2-hydroxy-5-(2-methylpropyl)hexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

214.08412 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.091396 148.2
[M+Na]+ 237.073338 152.6
[M-H]- 213.076844 143.9
[M+NH4]+ 232.117943 164.2
[M+K]+ 253.047278 151.1
[M+H-H2O]+ 197.081380 143.6
[M+HCOO]- 259.082321 163.2
[M+CH3COO]- 273.097971 181.4
[M+Na-2H]- 235.058786 145.5
[M]+ 214.08357142 146.3
[M]- 214.08466858 146.3
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.