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

3553
Patents

234.1256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 154.5
[M+Na]+ 257.11482 161.4
[M-H]- 233.11832 158.8
[M+NH4]+ 252.15942 172.2
[M+K]+ 273.08876 160.7
[M+H-H2O]+ 217.12286 150.0
[M+HCOO]- 279.12380 171.6
[M+CH3COO]- 293.13945 188.0
[M+Na-2H]- 255.10027 160.1
[M]+ 234.12505 156.5
[M]- 234.12615 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.