CID 21532420

7622-31-3

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

CC1=CC2=C(C=C1O)OCO2

InChI

InChI=1S/C8H8O3/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-3,9H,4H2,1H3

InChIKey

JRFWKGNYNPPPLF-UHFFFAOYSA-N

Compound name

6-methyl-1,3-benzodioxol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 152.04735 Da
Monoisotopic Mass: 1.7
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]+	153.054626	126.0
[M+Na]+	175.036568	135.8
[M-H]-	151.040074	131.3
[M+NH4]+	170.081173	147.2
[M+K]+	191.010508	136.2
[M+H-H2O]+	135.044610	122.0
[M+HCOO]-	197.045551	147.5
[M+CH3COO]-	211.061201	171.9
[M+Na-2H]-	173.022016	134.6
[M]+	152.04680142	128.2
[M]-	152.04789858	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe