CID 688689

138907-68-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

66
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 153.3
[M+Na]+ 272.08057 162.6
[M-H]- 248.08407 156.5
[M+NH4]+ 267.12517 169.3
[M+K]+ 288.05451 159.1
[M+H-H2O]+ 232.08861 144.1
[M+HCOO]- 294.08955 175.5
[M+CH3COO]- 308.10520 195.1
[M+Na-2H]- 270.06602 155.4
[M]+ 249.09080 153.3
[M]- 249.09190 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe