CID 720228

4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H6Cl2N2O3
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=O)C(=C(C=N2)Cl)Cl
InChI
InChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18)
InChIKey
PAXANYFYBRBZOE-UHFFFAOYSA-N
Compound name
4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

283.97556 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98284 152.1
[M+Na]+ 306.96478 164.3
[M-H]- 282.96828 155.3
[M+NH4]+ 302.00938 166.2
[M+K]+ 322.93872 158.2
[M+H-H2O]+ 266.97282 145.4
[M+HCOO]- 328.97376 163.6
[M+CH3COO]- 342.98941 194.4
[M+Na-2H]- 304.95023 156.3
[M]+ 283.97501 156.3
[M]- 283.97611 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe