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

48
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

No literature data available for this compound.

Patent stripe

patents stripe