CID 6450443

5-methyl-4-heptene-2,3,6-trione

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

C/C(=C\C(=O)C(=O)C)/C(=O)C

InChI

InChI=1S/C8H10O3/c1-5(6(2)9)4-8(11)7(3)10/h4H,1-3H3/b5-4+

InChIKey

QLIQXKXISJNMRN-SNAWJCMRSA-N

Compound name

(E)-5-methylhept-4-ene-2,3,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 154.06299 Da
Monoisotopic Mass: -0.1
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]+	155.07027	130.3
[M+Na]+	177.05221	137.2
[M-H]-	153.05571	130.8
[M+NH4]+	172.09681	151.2
[M+K]+	193.02615	137.3
[M+H-H2O]+	137.06025	126.0
[M+HCOO]-	199.06119	151.1
[M+CH3COO]-	213.07684	178.3
[M+Na-2H]-	175.03766	131.7
[M]+	154.06244	131.3
[M]-	154.06354	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.