CID 6446421

Brn 1314634

Structural Information

Molecular Formula
C14H18O3
SMILES
CCCCC(/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C14H18O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h5-9,12,15H,2-4,10H2,1H3/b7-5+
InChIKey
XIHDMUBZACIICE-FNORWQNLSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 155.1
[M+Na]+ 257.11482 161.4
[M-H]- 233.11832 159.0
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 160.2
[M+H-H2O]+ 217.12286 149.7
[M+HCOO]- 279.12380 173.7
[M+CH3COO]- 293.13945 188.3
[M+Na-2H]- 255.10027 159.7
[M]+ 234.12505 157.5
[M]- 234.12615 157.5
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.