CID 9942261

Schembl4076738

Structural Information

Molecular Formula
C8H12O4
SMILES
C(CC(/C=C/C=O)O)CC(=O)O
InChI
InChI=1S/C8H12O4/c9-6-2-4-7(10)3-1-5-8(11)12/h2,4,6-7,10H,1,3,5H2,(H,11,12)/b4-2+
InChIKey
CNGLEBOLETVEMR-DUXPYHPUSA-N
Compound name
(E)-5-hydroxy-8-oxooct-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

172.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 137.4
[M+Na]+ 195.06278 143.3
[M-H]- 171.06628 134.6
[M+NH4]+ 190.10738 156.1
[M+K]+ 211.03672 141.7
[M+H-H2O]+ 155.07082 132.8
[M+HCOO]- 217.07176 157.1
[M+CH3COO]- 231.08741 174.3
[M+Na-2H]- 193.04823 139.9
[M]+ 172.07301 137.9
[M]- 172.07411 137.9
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.