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

3220
Patents

278.0458 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.