CID 616738

4-iodobenzene-1,3-diol

Structural Information

Molecular Formula
C6H5IO2
SMILES
C1=CC(=C(C=C1O)O)I
InChI
InChI=1S/C6H5IO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey
DWOPERRUKLPBFG-UHFFFAOYSA-N
Compound name
4-iodobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

235.93343 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.94071 133.3
[M+Na]+ 258.92265 135.5
[M-H]- 234.92615 128.2
[M+NH4]+ 253.96725 149.4
[M+K]+ 274.89659 139.1
[M+H-H2O]+ 218.93069 125.1
[M+HCOO]- 280.93163 150.9
[M+CH3COO]- 294.94728 175.5
[M+Na-2H]- 256.90810 127.8
[M]+ 235.93288 129.6
[M]- 235.93398 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