CID 13802152

Ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1h-pyrazole-4-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

299.08817 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe