CID 12850055

13605-46-4

Structural Information

Molecular Formula

C₈H₄O₄

SMILES

C1=CC2=C(C=C1C=O)OC(=O)O2

InChI

InChI=1S/C8H4O4/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-4H

InChIKey

KLITYFPRKVFDCN-UHFFFAOYSA-N

Compound name

2-oxo-1,3-benzodioxole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 164.01096 Da
Monoisotopic Mass: 1.0
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]+	165.01824	125.0
[M+Na]+	187.00018	139.8
[M+NH4]+	182.04478	133.4
[M+K]+	202.97412	136.5
[M-H]-	163.00368	129.1
[M+Na-2H]-	184.98563	131.1
[M]+	164.01041	128.3
[M]-	164.01151	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.