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: 51
Patents: 180.99306 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	182.00034	132.0
[M+Na]+	203.98228	144.9
[M+NH4]+	199.02688	136.9
[M+K]+	219.95622	136.2
[M-H]-	179.98578	126.1
[M+Na-2H]-	201.96773	136.1
[M]+	180.99251	131.5
[M]-	180.99361	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe