CID 154853455

2445791-08-0

Structural Information

Molecular Formula

C₈H₈ClNO₃

SMILES

CC1=CC(=C(C(=O)N1)C(=O)OC)Cl

InChI

InChI=1S/C8H8ClNO3/c1-4-3-5(9)6(7(11)10-4)8(12)13-2/h3H,1-2H3,(H,10,11)

InChIKey

KOTSUCPNMNCHPW-UHFFFAOYSA-N

Compound name

methyl 4-chloro-6-methyl-2-oxo-1H-pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 201.01927 Da
Monoisotopic Mass: 1.0
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]+	202.02655	137.2
[M+Na]+	224.00849	150.9
[M+NH4]+	219.05309	144.3
[M+K]+	239.98243	145.5
[M-H]-	200.01199	137.2
[M+Na-2H]-	221.99394	142.6
[M]+	201.01872	139.2
[M]-	201.01982	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe