CID 165553

6890-30-8

Structural Information

Molecular Formula
C10H12O3
SMILES
CCC(C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C10H12O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5,8,11H,2,6H2,1H3
InChIKey
PXFYAFDHWSXVLU-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

55
Patents

180.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 136.7
[M+Na]+ 203.06786 144.4
[M-H]- 179.07136 141.3
[M+NH4]+ 198.11246 156.4
[M+K]+ 219.04180 144.8
[M+H-H2O]+ 163.07590 132.1
[M+HCOO]- 225.07684 156.5
[M+CH3COO]- 239.09249 177.7
[M+Na-2H]- 201.05331 143.5
[M]+ 180.07809 138.6
[M]- 180.07919 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe