CID 16227335

1032298-75-1

Structural Information

Molecular Formula
C16H18F3N3O2
SMILES
CCOC(=O)C(C1=C(N(N=C1C)C2=CC=CC(=C2)C(F)(F)F)C)N
InChI
InChI=1S/C16H18F3N3O2/c1-4-24-15(23)14(20)13-9(2)21-22(10(13)3)12-7-5-6-11(8-12)16(17,18)19/h5-8,14H,4,20H2,1-3H3
InChIKey
VLDNTIKCWXDFJH-UHFFFAOYSA-N
Compound name
ethyl 2-amino-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1351 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14238 177.3
[M+Na]+ 364.12432 185.9
[M-H]- 340.12782 178.0
[M+NH4]+ 359.16892 189.8
[M+K]+ 380.09826 181.9
[M+H-H2O]+ 324.13236 166.7
[M+HCOO]- 386.13330 193.4
[M+CH3COO]- 400.14895 214.4
[M+Na-2H]- 362.10977 175.3
[M]+ 341.13455 175.7
[M]- 341.13565 175.7
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.