CID 12085

4-iodobenzoic acid

Structural Information

Molecular Formula
C7H5IO2
SMILES
C1=CC(=CC=C1C(=O)O)I
InChI
InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
GHICCUXQJBDNRN-UHFFFAOYSA-N
Compound name
4-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

33
References

4183
Patents

247.93343 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.94071 135.7
[M+Na]+ 270.92265 137.0
[M-H]- 246.92615 131.5
[M+NH4]+ 265.96725 151.6
[M+K]+ 286.89659 141.2
[M+H-H2O]+ 230.93069 127.0
[M+HCOO]- 292.93163 153.7
[M+CH3COO]- 306.94728 179.7
[M+Na-2H]- 268.90810 129.8
[M]+ 247.93288 132.4
[M]- 247.93398 132.4
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