CID 3052589

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

Structural Information

Molecular Formula
C20H17ClN2O4
SMILES
CC1=CC=C(C=C1)C(=O)OCCN2C(=O)C=CC(=N2)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClN2O4/c1-14-2-4-15(5-3-14)20(25)26-13-12-23-19(24)11-10-18(22-23)27-17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3
InChIKey
RUPNVPURWHPLEI-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenoxy)-6-oxopyridazin-1-yl]ethyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.08768 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.094956 187.2
[M+Na]+ 407.076898 196.5
[M-H]- 383.080404 194.5
[M+NH4]+ 402.121503 196.6
[M+K]+ 423.050838 190.6
[M+H-H2O]+ 367.084940 176.3
[M+HCOO]- 429.085881 203.4
[M+CH3COO]- 443.101531 216.5
[M+Na-2H]- 405.062346 190.1
[M]+ 384.08713142 193.8
[M]- 384.08822858 193.8
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.