CID 40488794

853330-00-4

Structural Information

Molecular Formula
C13H11FN2O3
SMILES
COC(=O)CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H11FN2O3/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
CAWCTYAFJDCIFX-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.07538 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08266 154.8
[M+Na]+ 285.06460 164.9
[M-H]- 261.06810 158.3
[M+NH4]+ 280.10920 168.9
[M+K]+ 301.03854 161.3
[M+H-H2O]+ 245.07264 145.0
[M+HCOO]- 307.07358 175.8
[M+CH3COO]- 321.08923 195.3
[M+Na-2H]- 283.05005 159.6
[M]+ 262.07483 156.8
[M]- 262.07593 156.8
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.