CID 28344993

23037-64-1

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(C)(CC1=CC2=C(C=C1)OCO2)O

InChI

InChI=1S/C11H14O3/c1-11(2,12)6-8-3-4-9-10(5-8)14-7-13-9/h3-5,12H,6-7H2,1-2H3

InChIKey

PBSGUUZLCSVFEC-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.0943 Da
Monoisotopic Mass: 2.1
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]+	195.10158	140.5
[M+Na]+	217.08352	148.4
[M-H]-	193.08702	145.1
[M+NH4]+	212.12812	159.8
[M+K]+	233.05746	148.6
[M+H-H2O]+	177.09156	136.3
[M+HCOO]-	239.09250	159.4
[M+CH3COO]-	253.10815	180.2
[M+Na-2H]-	215.06897	149.0
[M]+	194.09375	142.9
[M]-	194.09485	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe