CID 44147424

Einecs 273-419-1

Structural Information

Molecular Formula
C9H12O4
SMILES
C/C(=C\CC(=O)O)/C=C/CC(=O)O
InChI
InChI=1S/C9H12O4/c1-7(5-6-9(12)13)3-2-4-8(10)11/h2-3,5H,4,6H2,1H3,(H,10,11)(H,12,13)/b3-2+,7-5+
InChIKey
HLEBJQZSCIXWBH-QGZVWANCSA-N
Compound name
(3E,5E)-4-methylocta-3,5-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 140.7
[M+Na]+ 207.06278 146.4
[M-H]- 183.06628 137.9
[M+NH4]+ 202.10738 158.8
[M+K]+ 223.03672 144.4
[M+H-H2O]+ 167.07082 136.1
[M+HCOO]- 229.07176 159.3
[M+CH3COO]- 243.08741 176.6
[M+Na-2H]- 205.04823 141.4
[M]+ 184.07301 140.1
[M]- 184.07411 140.1
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

patents stripe