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 145.1
[M+Na]+ 295.91790 149.3
[M-H]- 271.92140 141.5
[M+NH4]+ 290.96250 158.6
[M+K]+ 311.89184 151.6
[M+H-H2O]+ 255.92594 130.5
[M+HCOO]- 317.92688 159.7
[M+CH3COO]- 331.94253 196.4
[M+Na-2H]- 293.90335 138.6
[M]+ 272.92813 137.9
[M]- 272.92923 137.9
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