CID 78017

4-iodoacetamidosalicylic acid

Structural Information

Molecular Formula
C9H8INO4
SMILES
C1=CC(=C(C=C1NC(=O)CI)O)C(=O)O
InChI
InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-6(9(14)15)7(12)3-5/h1-3,12H,4H2,(H,11,13)(H,14,15)
InChIKey
QEQAPQHGLVGWMO-UHFFFAOYSA-N
Compound name
2-hydroxy-4-[(2-iodoacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

106
Patents

320.9498 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.95708 159.6
[M+Na]+ 343.93902 159.4
[M-H]- 319.94252 154.0
[M+NH4]+ 338.98362 171.5
[M+K]+ 359.91296 163.2
[M+H-H2O]+ 303.94706 149.9
[M+HCOO]- 365.94800 175.7
[M+CH3COO]- 379.96365 192.5
[M+Na-2H]- 341.92447 149.9
[M]+ 320.94925 156.0
[M]- 320.95035 156.0
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