CID 6434543

3-buten-2-ol, 4-(1,3-benzodioxol-5-yl)-

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6,8,12H,7H2,1H3/b3-2+
InChIKey
BFKJEEFQRZRWBY-NSCUHMNNSA-N
Compound name
(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 140.6
[M+Na]+ 215.067858 148.2
[M-H]- 191.071364 145.0
[M+NH4]+ 210.112463 159.8
[M+K]+ 231.041798 147.7
[M+H-H2O]+ 175.075900 135.8
[M+HCOO]- 237.076841 160.2
[M+CH3COO]- 251.092491 179.2
[M+Na-2H]- 213.053306 146.9
[M]+ 192.07809142 142.0
[M]- 192.07918858 142.0
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.