CID 439955

6-hydroxyhexan-6-olide

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

C1CCC(=O)OC(C1)O

InChI

InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2

InChIKey

FXIBGWAZMBWMLW-UHFFFAOYSA-N

Compound name

7-hydroxyoxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 130.06299 Da
Monoisotopic Mass: 0.4
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]+	131.07027	118.2
[M+Na]+	153.05221	122.3
[M-H]-	129.05571	121.8
[M+NH4]+	148.09681	136.6
[M+K]+	169.02615	127.2
[M+H-H2O]+	113.06025	114.0
[M+HCOO]-	175.06119	137.1
[M+CH3COO]-	189.07684	169.6
[M+Na-2H]-	151.03766	124.7
[M]+	130.06244	112.4
[M]-	130.06354	112.4

Literature stripe

literature stripe

Patent stripe

patents stripe