CID 130967222

3-chloro-4-cyano-2-iodobenzoic acid

Structural Information

Molecular Formula
C8H3ClINO2
SMILES
C1=CC(=C(C(=C1C#N)Cl)I)C(=O)O
InChI
InChI=1S/C8H3ClINO2/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-2H,(H,12,13)
InChIKey
MTLVQLSNYUSUDZ-UHFFFAOYSA-N
Compound name
3-chloro-4-cyano-2-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.8897 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.89698 147.4
[M+Na]+ 329.87892 153.3
[M-H]- 305.88242 144.1
[M+NH4]+ 324.92352 160.9
[M+K]+ 345.85286 153.9
[M+H-H2O]+ 289.88696 134.1
[M+HCOO]- 351.88790 158.4
[M+CH3COO]- 365.90355 200.7
[M+Na-2H]- 327.86437 140.3
[M]+ 306.88915 142.4
[M]- 306.89025 142.4
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

No patent data available for this compound.