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: 4
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]+	195.101576	141.6
[M+Na]+	217.083518	148.8
[M-H]-	193.087024	145.9
[M+NH4]+	212.128123	160.7
[M+K]+	233.057458	148.9
[M+H-H2O]+	177.091560	136.7
[M+HCOO]-	239.092501	161.0
[M+CH3COO]-	253.108151	180.7
[M+Na-2H]-	215.068966	147.8
[M]+	194.09375142	143.8
[M]-	194.09484858	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe