CID 3037158

Ab 5046a

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.09648	143.4
[M+Na]+	221.07842	152.3
[M+NH4]+	216.12302	149.3
[M+K]+	237.05236	148.5
[M-H]-	197.08192	142.3
[M+Na-2H]-	219.06387	144.8
[M]+	198.08865	143.8
[M]-	198.08975	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe