CID 6434567

58344-85-7

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]+ 221.11722 150.3
[M+Na]+ 243.09916 157.0
[M-H]- 219.10266 154.3
[M+NH4]+ 238.14376 168.3
[M+K]+ 259.07310 156.1
[M+H-H2O]+ 203.10720 145.1
[M+HCOO]- 265.10814 169.2
[M+CH3COO]- 279.12379 185.3
[M+Na-2H]- 241.08461 155.4
[M]+ 220.10939 152.4
[M]- 220.11049 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.