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]+ 301.09068 163.6
[M+Na]+ 323.07262 173.3
[M-H]- 299.07612 163.1
[M+NH4]+ 318.11722 176.1
[M+K]+ 339.04656 169.3
[M+H-H2O]+ 283.08066 152.3
[M+HCOO]- 345.08160 180.6
[M+CH3COO]- 359.09725 203.2
[M+Na-2H]- 321.05807 165.5
[M]+ 300.08285 161.3
[M]- 300.08395 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.