CID 16769315

1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Structural Information

Molecular Formula
C12H11FN2O3
SMILES
C1CC(=O)N(N=C1C(=O)O)CC2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FN2O3/c13-9-3-1-8(2-4-9)7-15-11(16)6-5-10(14-15)12(17)18/h1-4H,5-7H2,(H,17,18)
InChIKey
DATJEUAWIDGGCK-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.07536 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.082636 153.1
[M+Na]+ 273.064578 161.0
[M-H]- 249.068084 154.6
[M+NH4]+ 268.109183 166.6
[M+K]+ 289.038518 157.3
[M+H-H2O]+ 233.072620 143.8
[M+HCOO]- 295.073561 170.0
[M+CH3COO]- 309.089211 191.1
[M+Na-2H]- 271.050026 155.9
[M]+ 250.07481142 150.1
[M]- 250.07590858 150.1
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.