CID 18615965

3-iodobenzene-1,2-diol

Structural Information

Molecular Formula
C6H5IO2
SMILES
C1=CC(=C(C(=C1)I)O)O
InChI
InChI=1S/C6H5IO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey
HUMAHCJCCNMIGP-UHFFFAOYSA-N
Compound name
3-iodobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

235.93343 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.940706 133.3
[M+Na]+ 258.922648 135.5
[M-H]- 234.926154 128.2
[M+NH4]+ 253.967253 149.4
[M+K]+ 274.896588 139.1
[M+H-H2O]+ 218.930690 125.1
[M+HCOO]- 280.931631 150.9
[M+CH3COO]- 294.947281 175.5
[M+Na-2H]- 256.908096 127.8
[M]+ 235.93288142 129.6
[M]- 235.93397858 129.6
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