CID 3073465

149221-14-7

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₃

SMILES

CC1CC(=CC(=O)C1C(=O)OC)NC2=NC=C(C=C2)Cl

InChI

InChI=1S/C14H15ClN2O3/c1-8-5-10(6-11(18)13(8)14(19)20-2)17-12-4-3-9(15)7-16-12/h3-4,6-8,13H,5H2,1-2H3,(H,16,17)

InChIKey

BFAOEAQFZQPPRV-UHFFFAOYSA-N

Compound name

methyl 4-[(5-chloro-2-pyridinyl)amino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 294.07712 Da
Monoisotopic Mass: 2.6
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]+	295.084396	164.3
[M+Na]+	317.066338	172.7
[M-H]-	293.069844	169.9
[M+NH4]+	312.110943	179.2
[M+K]+	333.040278	168.3
[M+H-H2O]+	277.074380	157.0
[M+HCOO]-	339.075321	181.0
[M+CH3COO]-	353.090971	203.5
[M+Na-2H]-	315.051786	166.5
[M]+	294.07657142	166.4
[M]-	294.07766858	166.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.