CID 49654412

853330-24-2

Structural Information

Molecular Formula

C₁₅H₁₅ClN₂O₃

SMILES

CC(C)OC(=O)CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C15H15ClN2O3/c1-10(2)21-15(20)9-18-14(19)8-7-13(17-18)11-3-5-12(16)6-4-11/h3-8,10H,9H2,1-2H3

InChIKey

KTGYVZCJBMPJEC-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.07712 Da
Monoisotopic Mass: 2.8
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]+	307.084396	165.4
[M+Na]+	329.066338	174.9
[M-H]-	305.069844	169.8
[M+NH4]+	324.110943	178.5
[M+K]+	345.040278	170.3
[M+H-H2O]+	289.074380	156.9
[M+HCOO]-	351.075321	181.2
[M+CH3COO]-	365.090971	203.2
[M+Na-2H]-	327.051786	168.2
[M]+	306.07657142	170.7
[M]-	306.07766858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.