CID 53464140

5-formyl-2-hydroxy-7-methyl-octa-2,4-dienoate

Structural Information

Molecular Formula
C10H14O4
SMILES
CC(C)CC(=CO)C=CC(=O)C(=O)O
InChI
InChI=1S/C10H14O4/c1-7(2)5-8(6-11)3-4-9(12)10(13)14/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)
InChIKey
OSCCLEQLZMKFIK-UHFFFAOYSA-N
Compound name
5-(hydroxymethylidene)-7-methyl-2-oxooct-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

198.0892 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 145.1
[M+Na]+ 221.07842 150.2
[M-H]- 197.08192 142.2
[M+NH4]+ 216.12302 162.7
[M+K]+ 237.05236 148.5
[M+H-H2O]+ 181.08646 140.5
[M+HCOO]- 243.08740 162.4
[M+CH3COO]- 257.10305 180.6
[M+Na-2H]- 219.06387 144.1
[M]+ 198.08865 144.3
[M]- 198.08975 144.3
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.