CID 21942595

3-chloro-5-cyanobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

180.99306 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.000336 135.2
[M+Na]+ 203.982278 147.3
[M-H]- 179.985784 138.1
[M+NH4]+ 199.026883 153.7
[M+K]+ 219.956218 142.7
[M+H-H2O]+ 163.990320 124.8
[M+HCOO]- 225.991261 150.8
[M+CH3COO]- 240.006911 189.7
[M+Na-2H]- 201.967726 140.0
[M]+ 180.99251142 132.0
[M]- 180.99360858 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