CID 13763268

3-cyano-2-iodobenzoic acid

Structural Information

Molecular Formula
C8H4INO2
SMILES
C1=CC(=C(C(=C1)C(=O)O)I)C#N
InChI
InChI=1S/C8H4INO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey
LYQYOMPRHIJZGV-UHFFFAOYSA-N
Compound name
3-cyano-2-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

272.92868 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.93596 144.6
[M+Na]+ 295.91790 149.6
[M+NH4]+ 290.96250 145.3
[M+K]+ 311.89184 144.3
[M-H]- 271.92140 133.5
[M+Na-2H]- 293.90335 136.8
[M]+ 272.92813 140.4
[M]- 272.92923 140.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe