CID 601861

5780-00-7

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

COC1=CC2=C(C=C1C=O)OCO2

InChI

InChI=1S/C9H8O4/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-4H,5H2,1H3

InChIKey

NCIYDDIPUGCVKX-UHFFFAOYSA-N

Compound name

6-methoxy-1,3-benzodioxole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 89
Patents: 180.04225 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]+	181.04953	132.7
[M+Na]+	203.03147	145.4
[M+NH4]+	198.07607	141.2
[M+K]+	219.00541	142.4
[M-H]-	179.03497	136.7
[M+Na-2H]-	201.01692	136.9
[M]+	180.04170	135.6
[M]-	180.04280	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe