CID 6446419

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

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]+ 207.101576 145.5
[M+Na]+ 229.083518 152.6
[M-H]- 205.087024 149.7
[M+NH4]+ 224.128123 164.0
[M+K]+ 245.057458 151.9
[M+H-H2O]+ 189.091560 140.5
[M+HCOO]- 251.092501 164.7
[M+CH3COO]- 265.108151 182.2
[M+Na-2H]- 227.068966 151.1
[M]+ 206.09375142 147.2
[M]- 206.09484858 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