CID 20523922

Isochroman-6-ol

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

C1COCC2=C1C=C(C=C2)O

InChI

InChI=1S/C9H10O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5,10H,3-4,6H2

InChIKey

YXPMZDNYHFWZJI-UHFFFAOYSA-N

Compound name

3,4-dihydro-1H-isochromen-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 150.06808 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]+	151.07536	127.8
[M+Na]+	173.05730	141.4
[M+NH4]+	168.10190	137.8
[M+K]+	189.03124	135.0
[M-H]-	149.06080	132.1
[M+Na-2H]-	171.04275	134.3
[M]+	150.06753	131.0
[M]-	150.06863	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe