CID 82264

7797-83-3

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

C1OC2=CC=CC(=C2O1)C=O

InChI

InChI=1S/C8H6O3/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-4H,5H2

InChIKey

QZMQKPGVXNSITP-UHFFFAOYSA-N

Compound name

1,3-benzodioxole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3071
Patents: 150.0317 Da
Monoisotopic Mass: 1.2
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]+	151.03898	125.4
[M+Na]+	173.02092	138.5
[M+NH4]+	168.06552	134.6
[M+K]+	188.99486	134.9
[M-H]-	149.02442	129.9
[M+Na-2H]-	171.00637	130.6
[M]+	150.03115	128.5
[M]-	150.03225	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe