CID 123627

Clofencet

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₃

SMILES

CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)

InChIKey

PIZCXVUFSNPNON-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 2941
Patents: 278.0458 Da
Monoisotopic Mass: 3.3
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]+	279.05308	157.0
[M+Na]+	301.03502	168.1
[M-H]-	277.03852	160.6
[M+NH4]+	296.07962	170.9
[M+K]+	317.00896	162.6
[M+H-H2O]+	261.04306	149.3
[M+HCOO]-	323.04400	172.9
[M+CH3COO]-	337.05965	195.8
[M+Na-2H]-	299.02047	160.8
[M]+	278.04525	160.8
[M]-	278.04635	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe