CID 139451

5-chloro-2-iodobenzoic acid

Structural Information

Molecular Formula
C7H4ClIO2
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)I
InChI
InChI=1S/C7H4ClIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
NRPQWTVTBCRPEL-UHFFFAOYSA-N
Compound name
5-chloro-2-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

398
Patents

281.89444 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.901716 137.9
[M+Na]+ 304.883658 140.9
[M-H]- 280.887164 133.9
[M+NH4]+ 299.928263 153.7
[M+K]+ 320.857598 143.1
[M+H-H2O]+ 264.891700 130.4
[M+HCOO]- 326.892641 151.7
[M+CH3COO]- 340.908291 184.5
[M+Na-2H]- 302.869106 131.3
[M]+ 281.89389142 137.0
[M]- 281.89498858 137.0
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