CID 53275981

944903-95-1

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C1C(COC2=CC=CC=C21)C=O

InChI

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

InChIKey

DEMVATYIJXKRBR-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-chromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 162.06808 Da
Monoisotopic Mass: 1.4
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]+	163.075356	129.8
[M+Na]+	185.057298	137.6
[M-H]-	161.060804	134.9
[M+NH4]+	180.101903	150.4
[M+K]+	201.031238	136.5
[M+H-H2O]+	145.065340	124.2
[M+HCOO]-	207.066281	151.0
[M+CH3COO]-	221.081931	176.7
[M+Na-2H]-	183.042746	139.2
[M]+	162.06753142	129.2
[M]-	162.06862858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe