CID 13837127

113283-34-4

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

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

InChI

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

InChIKey

IOPGAULGWGHDFQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 194.0943 Da
Monoisotopic Mass: 2.4
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	140.7
[M+Na]+	217.08352	152.2
[M+NH4]+	212.12812	149.2
[M+K]+	233.05746	149.1
[M-H]-	193.08702	144.6
[M+Na-2H]-	215.06897	144.2
[M]+	194.09375	143.4
[M]-	194.09485	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe