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

21
Patents

299.08817 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09545 163.7
[M+Na]+ 322.07739 173.0
[M-H]- 298.08089 164.4
[M+NH4]+ 317.12199 177.7
[M+K]+ 338.05133 169.0
[M+H-H2O]+ 282.08543 153.1
[M+HCOO]- 344.08637 181.8
[M+CH3COO]- 358.10202 203.3
[M+Na-2H]- 320.06284 165.1
[M]+ 299.08762 161.2
[M]- 299.08872 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