CID 57300792

1212021-95-8

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1C(C2=CC=CC=C2CO1)C=O

InChI

InChI=1S/C10H10O2/c11-5-9-7-12-6-8-3-1-2-4-10(8)9/h1-5,9H,6-7H2

InChIKey

LGRNTDGHFKCLDL-UHFFFAOYSA-N

Compound name

3,4-dihydro-1H-isochromene-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 162.06808 Da
Monoisotopic Mass: 0.8
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]+	163.07536	129.8
[M+Na]+	185.05730	137.6
[M-H]-	161.06080	134.9
[M+NH4]+	180.10190	150.4
[M+K]+	201.03124	136.5
[M+H-H2O]+	145.06534	124.2
[M+HCOO]-	207.06628	151.0
[M+CH3COO]-	221.08193	176.7
[M+Na-2H]-	183.04275	139.2
[M]+	162.06753	129.2
[M]-	162.06863	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe