CID 96266

Isochroman

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

C1COCC2=CC=CC=C21

InChI

InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2

InChIKey

HEBMCVBCEDMUOF-UHFFFAOYSA-N

Compound name

3,4-dihydro-1H-isochromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 31
References: 30161
Patents: 134.07317 Da
Monoisotopic Mass: 1.6
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]+	135.08045	123.3
[M+Na]+	157.06239	130.2
[M-H]-	133.06589	128.1
[M+NH4]+	152.10699	144.7
[M+K]+	173.03633	129.5
[M+H-H2O]+	117.07043	117.7
[M+HCOO]-	179.07137	144.3
[M+CH3COO]-	193.08702	137.5
[M+Na-2H]-	155.04784	133.8
[M]+	134.07262	121.1
[M]-	134.07372	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe