CID 13303390

1h-pyrazole-3-carboxylic acid, 4-amino-5-(4-fluorophenyl)-, ethyl ester

Structural Information

Molecular Formula
C12H12FN3O2
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)F)N
InChI
InChI=1S/C12H12FN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)
InChIKey
XVTMGDFILVXTSY-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09135 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.09863 153.7
[M+Na]+ 272.08057 162.5
[M-H]- 248.08407 155.5
[M+NH4]+ 267.12517 169.0
[M+K]+ 288.05451 158.2
[M+H-H2O]+ 232.08861 144.7
[M+HCOO]- 294.08955 174.4
[M+CH3COO]- 308.10520 192.7
[M+Na-2H]- 270.06602 155.4
[M]+ 249.09080 151.9
[M]- 249.09190 151.9
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.