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]+ 251.08264 153.1
[M+Na]+ 273.06458 161.0
[M-H]- 249.06808 154.6
[M+NH4]+ 268.10918 166.6
[M+K]+ 289.03852 157.3
[M+H-H2O]+ 233.07262 143.8
[M+HCOO]- 295.07356 170.0
[M+CH3COO]- 309.08921 191.1
[M+Na-2H]- 271.05003 155.9
[M]+ 250.07481 150.1
[M]- 250.07591 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.