CID 17855060

2,6-dichloro-4-cyanobenzoic acid

Structural Information

Molecular Formula
C8H3Cl2NO2
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Cl)C#N
InChI
InChI=1S/C8H3Cl2NO2/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-2H,(H,12,13)
InChIKey
RABGVNSIHQKYAS-UHFFFAOYSA-N
Compound name
2,6-dichloro-4-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

214.95409 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.961366 139.8
[M+Na]+ 237.943308 153.1
[M-H]- 213.946814 142.4
[M+NH4]+ 232.987913 157.7
[M+K]+ 253.917248 147.2
[M+H-H2O]+ 197.951350 130.6
[M+HCOO]- 259.952291 150.9
[M+CH3COO]- 273.967941 195.0
[M+Na-2H]- 235.928756 143.4
[M]+ 214.95354142 138.0
[M]- 214.95463858 138.0
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