CID 28064961

724791-20-2

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1=CC2=C(C=C1C=O)OCCO2

InChI

InChI=1S/C10H10O3/c1-7-4-9-10(5-8(7)6-11)13-3-2-12-9/h4-6H,2-3H2,1H3

InChIKey

HQDFDCPSGBNTRJ-UHFFFAOYSA-N

Compound name

7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 178.06299 Da
Monoisotopic Mass: 1.5
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]+	179.070266	133.4
[M+Na]+	201.052208	142.1
[M-H]-	177.055714	139.5
[M+NH4]+	196.096813	152.3
[M+K]+	217.026148	142.6
[M+H-H2O]+	161.060250	127.8
[M+HCOO]-	223.061191	153.7
[M+CH3COO]-	237.076841	180.2
[M+Na-2H]-	199.037656	142.9
[M]+	178.06244142	135.3
[M]-	178.06353858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe