CID 22644612

4-chloro-3-cyanobenzoic acid

Structural Information

Molecular Formula
C8H4ClNO2
SMILES
C1=CC(=C(C=C1C(=O)O)C#N)Cl
InChI
InChI=1S/C8H4ClNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)
InChIKey
FYNLALHBLSJPBQ-UHFFFAOYSA-N
Compound name
4-chloro-3-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

180.99306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00034 135.2
[M+Na]+ 203.98228 147.3
[M-H]- 179.98578 138.1
[M+NH4]+ 199.02688 153.7
[M+K]+ 219.95622 142.7
[M+H-H2O]+ 163.99032 124.8
[M+HCOO]- 225.99126 150.8
[M+CH3COO]- 240.00691 189.7
[M+Na-2H]- 201.96773 140.0
[M]+ 180.99251 132.0
[M]- 180.99361 132.0
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