CID 6446419

1-(3,4-methylenedioxyphenyl)-1-penten-3-ol

Structural Information

Molecular Formula
C12H14O3
SMILES
CCC(/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C12H14O3/c1-2-10(13)5-3-9-4-6-11-12(7-9)15-8-14-11/h3-7,10,13H,2,8H2,1H3/b5-3+
InChIKey
TVRACYAEXIUDBD-HWKANZROSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)pent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.5
[M+Na]+ 229.08352 152.6
[M-H]- 205.08702 149.7
[M+NH4]+ 224.12812 164.0
[M+K]+ 245.05746 151.9
[M+H-H2O]+ 189.09156 140.5
[M+HCOO]- 251.09250 164.7
[M+CH3COO]- 265.10815 182.2
[M+Na-2H]- 227.06897 151.1
[M]+ 206.09375 147.2
[M]- 206.09485 147.2
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

patents stripe