CID 510860

Schembl29058246

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC1(CC1)C(=O)CC(=O)C(=O)O

InChI

InChI=1S/C8H10O4/c1-8(2-3-8)6(10)4-5(9)7(11)12/h2-4H2,1H3,(H,11,12)

InChIKey

JHDLMWCOHYJTBH-UHFFFAOYSA-N

Compound name

4-(1-methylcyclopropyl)-2,4-dioxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.0579 Da
Monoisotopic Mass: 0.3
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]+	171.065176	134.8
[M+Na]+	193.047118	143.6
[M-H]-	169.050624	138.4
[M+NH4]+	188.091723	151.3
[M+K]+	209.021058	142.4
[M+H-H2O]+	153.055160	130.9
[M+HCOO]-	215.056101	155.0
[M+CH3COO]-	229.071751	179.9
[M+Na-2H]-	191.032566	138.7
[M]+	170.05735142	138.6
[M]-	170.05844858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe