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]+ 230.96514 142.0
[M+Na]+ 252.94708 154.5
[M-H]- 228.95058 149.5
[M+NH4]+ 247.99168 163.5
[M+K]+ 268.92102 146.3
[M+H-H2O]+ 212.95512 143.4
[M+HCOO]- 274.95606 160.9
[M+CH3COO]- 288.97171 182.5
[M+Na-2H]- 250.93253 150.8
[M]+ 229.95731 162.5
[M]- 229.95841 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.