CID 3549290

3-iodyl-benzoic acid

Structural Information

Molecular Formula
C7H5IO4
SMILES
C1=CC(=CC(=C1)I(=O)=O)C(=O)O
InChI
InChI=1S/C7H5IO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
InChIKey
PXGYMLKSIXWMJW-UHFFFAOYSA-N
Compound name
3-iodylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

279.92325 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.93053 141.0
[M+Na]+ 302.91247 142.4
[M-H]- 278.91597 136.8
[M+NH4]+ 297.95707 155.3
[M+K]+ 318.88641 146.8
[M+H-H2O]+ 262.92051 132.0
[M+HCOO]- 324.92145 158.7
[M+CH3COO]- 338.93710 183.0
[M+Na-2H]- 300.89792 133.8
[M]+ 279.92270 138.5
[M]- 279.92380 138.5
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