CID 722162

107748-84-5

Structural Information

Molecular Formula
C12H11F3N4O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=NC=C(C=C2)C(F)(F)F)N
InChI
InChI=1S/C12H11F3N4O2/c1-2-21-11(20)8-6-18-19(10(8)16)9-4-3-7(5-17-9)12(13,14)15/h3-6H,2,16H2,1H3
InChIKey
CTENAVZLUIFZJC-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

300.0834 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.090676 163.6
[M+Na]+ 323.072618 173.3
[M-H]- 299.076124 163.1
[M+NH4]+ 318.117223 176.1
[M+K]+ 339.046558 169.3
[M+H-H2O]+ 283.080660 152.3
[M+HCOO]- 345.081601 180.6
[M+CH3COO]- 359.097251 203.2
[M+Na-2H]- 321.058066 165.5
[M]+ 300.08285142 161.3
[M]- 300.08394858 161.3
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