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: 47
Patents: 214.95409 Da
Monoisotopic Mass: 2.4
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]+	215.96137	134.7
[M+Na]+	237.94331	148.3
[M+NH4]+	232.98791	139.7
[M+K]+	253.91725	139.4
[M-H]-	213.94681	129.0
[M+Na-2H]-	235.92876	138.8
[M]+	214.95354	134.7
[M]-	214.95464	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe