CID 22016

5780-07-4

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

COC1=CC(=CC2=C1OCO2)C=O

InChI

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

InChIKey

LOFRBHZYZCIOJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 331
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