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

18
Patents

214.95409 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96137 139.8
[M+Na]+ 237.94331 153.1
[M-H]- 213.94681 142.4
[M+NH4]+ 232.98791 157.7
[M+K]+ 253.91725 147.2
[M+H-H2O]+ 197.95135 130.6
[M+HCOO]- 259.95229 150.9
[M+CH3COO]- 273.96794 195.0
[M+Na-2H]- 235.92876 143.4
[M]+ 214.95354 138.0
[M]- 214.95464 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