CID 103988

5-iodoisophthalic acid

Structural Information

Molecular Formula
C8H5IO4
SMILES
C1=C(C=C(C=C1C(=O)O)I)C(=O)O
InChI
InChI=1S/C8H5IO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
QMDFYAWUWIIQFM-UHFFFAOYSA-N
Compound name
5-iodobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

69
Patents

291.92325 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.93053 147.2
[M+Na]+ 314.91247 148.3
[M-H]- 290.91597 141.9
[M+NH4]+ 309.95707 160.7
[M+K]+ 330.88641 152.4
[M+H-H2O]+ 274.92051 138.4
[M+HCOO]- 336.92145 162.9
[M+CH3COO]- 350.93710 185.4
[M+Na-2H]- 312.89792 138.3
[M]+ 291.92270 144.3
[M]- 291.92380 144.3
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