CID 2808376

Ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C13H12F3N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)N)C(F)(F)F
InChI
InChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-8(17)4-6-9/h3-7H,2,17H2,1H3
InChIKey
FBVMBKURYFZUDE-UHFFFAOYSA-N
Compound name
ethyl 1-(4-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

299.08817 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.095446 163.7
[M+Na]+ 322.077388 173.0
[M-H]- 298.080894 164.4
[M+NH4]+ 317.121993 177.7
[M+K]+ 338.051328 169.0
[M+H-H2O]+ 282.085430 153.1
[M+HCOO]- 344.086371 181.8
[M+CH3COO]- 358.102021 203.3
[M+Na-2H]- 320.062836 165.1
[M]+ 299.08762142 161.2
[M]- 299.08871858 161.2
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

patents stripe