CID 40488795

853330-21-9

Structural Information

Molecular Formula
C13H11ClN2O3
SMILES
COC(=O)CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H11ClN2O3/c1-19-13(18)8-16-12(17)7-6-11(15-16)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKey
YOMCUTKRXLBFCC-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.0458 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05308 157.0
[M+Na]+ 301.03502 167.7
[M-H]- 277.03852 161.6
[M+NH4]+ 296.07962 171.3
[M+K]+ 317.00896 163.0
[M+H-H2O]+ 261.04306 148.7
[M+HCOO]- 323.04400 174.4
[M+CH3COO]- 337.05965 196.3
[M+Na-2H]- 299.02047 161.9
[M]+ 278.04525 162.1
[M]- 278.04635 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.