CID 2752031

6-methylbenzo[d][1,3]dioxole-5-carboxylic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

CC1=CC2=C(C=C1C(=O)O)OCO2

InChI

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

InChIKey

GHJXEUAYEHDQSZ-UHFFFAOYSA-N

Compound name

6-methyl-1,3-benzodioxole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 180.04225 Da
Monoisotopic Mass: 1.6
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	133.5
[M+Na]+	203.03147	145.3
[M+NH4]+	198.07607	141.5
[M+K]+	219.00541	143.4
[M-H]-	179.03497	136.7
[M+Na-2H]-	201.01692	136.7
[M]+	180.04170	136.0
[M]-	180.04280	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe