CID 3052579

Benzoic acid, 4-chloro-, 2-(3-(4-chlorophenoxy)-6-oxo-1(6h)-pyridazinyl)ethyl ester

Structural Information

Molecular Formula
C19H14Cl2N2O4
SMILES
C1=CC(=CC=C1C(=O)OCCN2C(=O)C=CC(=N2)OC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H14Cl2N2O4/c20-14-3-1-13(2-4-14)19(25)26-12-11-23-18(24)10-9-17(22-23)27-16-7-5-15(21)6-8-16/h1-10H,11-12H2
InChIKey
WPZPTMBRKBZMPD-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenoxy)-6-oxopyridazin-1-yl]ethyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.03305 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04033 186.6
[M+Na]+ 427.02227 196.6
[M-H]- 403.02577 193.2
[M+NH4]+ 422.06687 195.7
[M+K]+ 442.99621 190.1
[M+H-H2O]+ 387.03031 176.3
[M+HCOO]- 449.03125 198.1
[M+CH3COO]- 463.04690 217.5
[M+Na-2H]- 425.00772 189.4
[M]+ 404.03250 194.2
[M]- 404.03360 194.2
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

patents stripe