CID 53433239

53234-56-3

Structural Information

Molecular Formula

C₇H₃ClN₂O₂

SMILES

C1=CC(=NC(=C1C#N)Cl)C(=O)O

InChI

InChI=1S/C7H3ClN2O2/c8-6-4(3-9)1-2-5(10-6)7(11)12/h1-2H,(H,11,12)

InChIKey

ROPFRDWKBGCDEZ-UHFFFAOYSA-N

Compound name

6-chloro-5-cyanopyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 181.98831 Da
Monoisotopic Mass: 1.4
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]+	182.99559	133.1
[M+Na]+	204.97753	145.1
[M-H]-	180.98103	134.4
[M+NH4]+	200.02213	150.2
[M+K]+	220.95147	141.1
[M+H-H2O]+	164.98557	121.6
[M+HCOO]-	226.98651	147.6
[M+CH3COO]-	241.00216	189.4
[M+Na-2H]-	202.96298	138.5
[M]+	181.98776	129.8
[M]-	181.98886	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe