CID 62765

Bendiocarb phenol

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC1(OC2=CC=CC(=C2O1)O)C

InChI

InChI=1S/C9H10O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-5,10H,1-2H3

InChIKey

CSSWBRMYHJVCPZ-UHFFFAOYSA-N

Compound name

2,2-dimethyl-1,3-benzodioxol-4-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 142
Patents: 166.06299 Da
Monoisotopic Mass: 1.8
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]+	167.070266	129.9
[M+Na]+	189.052208	140.2
[M-H]-	165.055714	135.3
[M+NH4]+	184.096813	152.6
[M+K]+	205.026148	140.5
[M+H-H2O]+	149.060250	126.3
[M+HCOO]-	211.061191	151.0
[M+CH3COO]-	225.076841	174.5
[M+Na-2H]-	187.037656	139.2
[M]+	166.06244142	132.8
[M]-	166.06353858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe