CID 5311454

Stiripentol

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

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

InChI

InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+

InChIKey

IBLNKMRFIPWSOY-FNORWQNLSA-N

Compound name

(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 253
References: 3622
Patents: 234.1256 Da
Monoisotopic Mass: 3.6
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]+	235.132876	154.5
[M+Na]+	257.114818	161.4
[M-H]-	233.118324	158.8
[M+NH4]+	252.159423	172.2
[M+K]+	273.088758	160.7
[M+H-H2O]+	217.122860	150.0
[M+HCOO]-	279.123801	171.6
[M+CH3COO]-	293.139451	188.0
[M+Na-2H]-	255.100266	160.1
[M]+	234.12505142	156.5
[M]-	234.12614858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe