CID 6434567

1-hexen-3-ol, 1-(1,3-benzodioxol-5-yl)-

Structural Information

Molecular Formula
C13H16O3
SMILES
CCCC(/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C13H16O3/c1-2-3-11(14)6-4-10-5-7-12-13(8-10)16-9-15-12/h4-8,11,14H,2-3,9H2,1H3/b6-4+
InChIKey
PNJBAPUPVRFWAF-GQCTYLIASA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)hex-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 150.3
[M+Na]+ 243.099158 157.0
[M-H]- 219.102664 154.3
[M+NH4]+ 238.143763 168.3
[M+K]+ 259.073098 156.1
[M+H-H2O]+ 203.107200 145.1
[M+HCOO]- 265.108141 169.2
[M+CH3COO]- 279.123791 185.3
[M+Na-2H]- 241.084606 155.4
[M]+ 220.10939142 152.4
[M]- 220.11048858 152.4
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.