CID 170290315

Schembl26553590

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCC=CCCOCCC(=O)O

InChI

InChI=1S/C9H16O3/c1-2-3-4-5-7-12-8-6-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)

InChIKey

HENMRMJWFGAQIT-UHFFFAOYSA-N

Compound name

3-hex-3-enoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 172.10994 Da
Monoisotopic Mass: 1.3
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]+	173.117216	139.8
[M+Na]+	195.099158	145.8
[M-H]-	171.102664	138.2
[M+NH4]+	190.143763	159.5
[M+K]+	211.073098	144.5
[M+H-H2O]+	155.107200	134.9
[M+HCOO]-	217.108141	161.3
[M+CH3COO]-	231.123791	177.8
[M+Na-2H]-	193.084606	143.6
[M]+	172.10939142	142.6
[M]-	172.11048858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe