CID 3037158

5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione

Structural Information

Molecular Formula
C10H14O4
SMILES
CCCC(=C1C(=O)CC(CC1=O)O)O
InChI
InChI=1S/C10H14O4/c1-2-3-7(12)10-8(13)4-6(11)5-9(10)14/h6,11-12H,2-5H2,1H3
InChIKey
RXVLEEDFHBRMGB-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(1-hydroxybutylidene)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

198.0892 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 141.6
[M+Na]+ 221.078418 148.0
[M-H]- 197.081924 142.3
[M+NH4]+ 216.123023 159.8
[M+K]+ 237.052358 145.5
[M+H-H2O]+ 181.086460 136.9
[M+HCOO]- 243.087401 158.9
[M+CH3COO]- 257.103051 179.8
[M+Na-2H]- 219.063866 142.3
[M]+ 198.08865142 138.0
[M]- 198.08974858 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe