CID 39869446

1087792-04-8

Structural Information

Molecular Formula
C12H8Cl2N2O3
SMILES
COC(=O)C1=CC=CC=C1N2C(=O)C(=C(C=N2)Cl)Cl
InChI
InChI=1S/C12H8Cl2N2O3/c1-19-12(18)7-4-2-3-5-9(7)16-11(17)10(14)8(13)6-15-16/h2-6H,1H3
InChIKey
NFNPKRNFGIKDBI-UHFFFAOYSA-N
Compound name
methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.9912 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.99848 156.6
[M+Na]+ 320.98042 168.9
[M-H]- 296.98392 161.0
[M+NH4]+ 316.02502 170.9
[M+K]+ 336.95436 163.4
[M+H-H2O]+ 280.98846 149.3
[M+HCOO]- 342.98940 169.2
[M+CH3COO]- 357.00505 199.0
[M+Na-2H]- 318.96587 160.7
[M]+ 297.99065 162.9
[M]- 297.99175 162.9
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.