CID 69694

Hexahydrocoumarin

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C1CCC2=C(C1)CCC(=O)O2

InChI

InChI=1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H2

InChIKey

ODFRBYOJLDRSKF-UHFFFAOYSA-N

Compound name

3,4,5,6,7,8-hexahydrochromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 49
Patents: 152.08372 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]+	153.090996	128.6
[M+Na]+	175.072938	134.6
[M-H]-	151.076444	133.0
[M+NH4]+	170.117543	149.3
[M+K]+	191.046878	134.2
[M+H-H2O]+	135.080980	123.1
[M+HCOO]-	197.081921	147.1
[M+CH3COO]-	211.097571	174.4
[M+Na-2H]-	173.058386	136.4
[M]+	152.08317142	124.7
[M]-	152.08426858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe