CID 19087887

3,5-dichloro-4-cyanobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
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

literature stripe

Patent stripe

patents stripe