CID 13208537

97664-49-8

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

C1OC2=C(O1)C=C(C=C2)CCCCO

InChI

InChI=1S/C11H14O3/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7,12H,1-3,6,8H2

InChIKey

KFJKMUYYBNBSMT-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 194.0943 Da
Monoisotopic Mass: 2.2
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	140.6
[M+Na]+	217.083518	148.1
[M-H]-	193.087024	144.9
[M+NH4]+	212.128123	159.8
[M+K]+	233.057458	147.8
[M+H-H2O]+	177.091560	135.6
[M+HCOO]-	239.092501	161.0
[M+CH3COO]-	253.108151	179.8
[M+Na-2H]-	215.068966	148.1
[M]+	194.09375142	143.5
[M]-	194.09484858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe