CID 26659

3-bromobenzene-1,2-diol

Structural Information

Molecular Formula
C6H5BrO2
SMILES
C1=CC(=C(C(=C1)Br)O)O
InChI
InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey
JPBDMIWPTFDFEU-UHFFFAOYSA-N
Compound name
3-bromobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

752
Patents

187.9473 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.954576 127.9
[M+Na]+ 210.936518 140.4
[M-H]- 186.940024 132.4
[M+NH4]+ 205.981123 150.2
[M+K]+ 226.910458 129.3
[M+H-H2O]+ 170.944560 129.0
[M+HCOO]- 232.945501 148.3
[M+CH3COO]- 246.961151 174.5
[M+Na-2H]- 208.921966 136.2
[M]+ 187.94675142 145.2
[M]- 187.94784858 145.2
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