CID 46835648

214701-31-2

Structural Information

Molecular Formula

C₆H₅ClN₂O

SMILES

CC(=O)C1=NN=C(C=C1)Cl

InChI

InChI=1S/C6H5ClN2O/c1-4(10)5-2-3-6(7)9-8-5/h2-3H,1H3

InChIKey

FSVMLIDYMQRPDD-UHFFFAOYSA-N

Compound name

1-(6-chloropyridazin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 156.00903 Da
Monoisotopic Mass: 0.8
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]+	157.016306	125.7
[M+Na]+	178.998248	136.1
[M-H]-	155.001754	126.9
[M+NH4]+	174.042853	145.0
[M+K]+	194.972188	133.2
[M+H-H2O]+	139.006290	119.6
[M+HCOO]-	201.007231	143.4
[M+CH3COO]-	215.022881	174.6
[M+Na-2H]-	176.983696	133.3
[M]+	156.00848142	127.8
[M]-	156.00957858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe