CID 122163170

Methyl 2-chloro-5-cyanopyridine-3-carboxylate

Structural Information

Molecular Formula
C8H5ClN2O2
SMILES
COC(=O)C1=C(N=CC(=C1)C#N)Cl
InChI
InChI=1S/C8H5ClN2O2/c1-13-8(12)6-2-5(3-10)4-11-7(6)9/h2,4H,1H3
InChIKey
HPKABTOGJQFRLT-UHFFFAOYSA-N
Compound name
methyl 2-chloro-5-cyanopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

196.00395 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.01123 135.8
[M+Na]+ 218.99317 147.9
[M-H]- 194.99667 138.2
[M+NH4]+ 214.03777 153.1
[M+K]+ 234.96711 144.4
[M+H-H2O]+ 179.00121 123.8
[M+HCOO]- 241.00215 151.4
[M+CH3COO]- 255.01780 193.8
[M+Na-2H]- 216.97862 141.2
[M]+ 196.00340 134.4
[M]- 196.00450 134.4
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