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]+ 263.082656 154.8
[M+Na]+ 285.064598 164.9
[M-H]- 261.068104 158.3
[M+NH4]+ 280.109203 168.9
[M+K]+ 301.038538 161.3
[M+H-H2O]+ 245.072640 145.0
[M+HCOO]- 307.073581 175.8
[M+CH3COO]- 321.089231 195.3
[M+Na-2H]- 283.050046 159.6
[M]+ 262.07483142 156.8
[M]- 262.07592858 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.