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]+ 385.09496 188.0
[M+Na]+ 407.07690 205.3
[M+NH4]+ 402.12150 194.4
[M+K]+ 423.05084 196.8
[M-H]- 383.08040 192.7
[M+Na-2H]- 405.06235 198.1
[M]+ 384.08713 192.2
[M]- 384.08823 192.2
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.

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No patent data available for this compound.