CID 12060

3-iodobenzoic acid

Structural Information

Molecular Formula
C7H5IO2
SMILES
C1=CC(=CC(=C1)I)C(=O)O
InChI
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
KVBWBCRPWVKFQT-UHFFFAOYSA-N
Compound name
3-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22
References

2820
Patents

247.93343 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.94071 136.4
[M+Na]+ 270.92265 141.3
[M+NH4]+ 265.96725 140.4
[M+K]+ 286.89659 139.1
[M-H]- 246.92615 131.5
[M+Na-2H]- 268.90810 130.3
[M]+ 247.93288 134.6
[M]- 247.93398 134.6
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