CID 3052590

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

Structural Information

Molecular Formula
C20H17ClN2O5
SMILES
COC1=CC=C(C=C1)C(=O)OCCN2C(=O)C=CC(=N2)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClN2O5/c1-26-16-6-2-14(3-7-16)20(25)27-13-12-23-19(24)11-10-18(22-23)28-17-8-4-15(21)5-9-17/h2-11H,12-13H2,1H3
InChIKey
BTASTTVHRKYEPM-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenoxy)-6-oxopyridazin-1-yl]ethyl 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.0826 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08988 189.5
[M+Na]+ 423.07182 198.5
[M-H]- 399.07532 196.8
[M+NH4]+ 418.11642 198.1
[M+K]+ 439.04576 193.5
[M+H-H2O]+ 383.07986 178.3
[M+HCOO]- 445.08080 205.9
[M+CH3COO]- 459.09645 218.6
[M+Na-2H]- 421.05727 192.5
[M]+ 400.08205 197.5
[M]- 400.08315 197.5
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.