CID 11819412

Alutacenoic acid a

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

C1=C(C1=O)CCCCCC(=O)O

InChI

InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)

InChIKey

PILZQFAVBOKECT-UHFFFAOYSA-N

Compound name

6-(3-oxocyclopropen-1-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 168.07864 Da
Monoisotopic Mass: 1.2
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]+	169.08592	134.9
[M+Na]+	191.06786	144.6
[M-H]-	167.07136	138.6
[M+NH4]+	186.11246	150.2
[M+K]+	207.04180	141.5
[M+H-H2O]+	151.07590	129.3
[M+HCOO]-	213.07684	158.1
[M+CH3COO]-	227.09249	181.2
[M+Na-2H]-	189.05331	139.7
[M]+	168.07809	140.7
[M]-	168.07919	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe