CID 17464743

940271-67-0

Structural Information

Molecular Formula
C8H7BrO3
SMILES
C1OC2=C(O1)C(=CC(=C2)CO)Br
InChI
InChI=1S/C8H7BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2,10H,3-4H2
InChIKey
MLLUEEMMMFWGFG-UHFFFAOYSA-N
Compound name
(7-bromo-1,3-benzodioxol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.95786 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.965136 142.0
[M+Na]+ 252.947078 154.5
[M-H]- 228.950584 149.5
[M+NH4]+ 247.991683 163.5
[M+K]+ 268.921018 146.3
[M+H-H2O]+ 212.955120 143.4
[M+HCOO]- 274.956061 160.9
[M+CH3COO]- 288.971711 182.5
[M+Na-2H]- 250.932526 150.8
[M]+ 229.95731142 162.5
[M]- 229.95840858 162.5
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.