CID 40488790

853319-62-7

Structural Information

Molecular Formula
C13H12N2O3
SMILES
COC(=O)CN1C(=O)C=CC(=N1)C2=CC=CC=C2
InChI
InChI=1S/C13H12N2O3/c1-18-13(17)9-15-12(16)8-7-11(14-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKey
JLFXLYDKBDJTQE-UHFFFAOYSA-N
Compound name
methyl 2-(6-oxo-3-phenylpyridazin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0848 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 152.1
[M+Na]+ 267.07402 161.2
[M-H]- 243.07752 156.6
[M+NH4]+ 262.11862 166.7
[M+K]+ 283.04796 158.1
[M+H-H2O]+ 227.08206 143.1
[M+HCOO]- 289.08300 174.2
[M+CH3COO]- 303.09865 191.4
[M+Na-2H]- 265.05947 158.2
[M]+ 244.08425 154.8
[M]- 244.08535 154.8
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.