CID 12300005

(s)-batatic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

CC(CCC(=O)C1=COC=C1)C(=O)O

InChI

InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13)

InChIKey

IVEUNBPJQOKPGL-UHFFFAOYSA-N

Compound name

5-(furan-3-yl)-2-methyl-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 196.07356 Da
Monoisotopic Mass: 1.5
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]+	197.08084	142.8
[M+Na]+	219.06278	151.5
[M+NH4]+	214.10738	148.8
[M+K]+	235.03672	150.4
[M-H]-	195.06628	142.8
[M+Na-2H]-	217.04823	145.1
[M]+	196.07301	143.6
[M]-	196.07411	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe