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: 4
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]+	202.026546	135.1
[M+Na]+	224.008488	146.4
[M-H]-	200.011994	137.1
[M+NH4]+	219.053093	153.9
[M+K]+	239.982428	142.7
[M+H-H2O]+	184.016530	130.4
[M+HCOO]-	246.017471	152.8
[M+CH3COO]-	260.033121	180.3
[M+Na-2H]-	221.993936	139.8
[M]+	201.01872142	138.6
[M]-	201.01981858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe