CID 3455486

27204-98-4

Structural Information

Molecular Formula
C8H8F3N3O2
SMILES
C=CC(=O)NC1=NN(C(=O)C1)CC(F)(F)F
InChI
InChI=1S/C8H8F3N3O2/c1-2-6(15)12-5-3-7(16)14(13-5)4-8(9,10)11/h2H,1,3-4H2,(H,12,13,15)
InChIKey
GANVDPNMFJGNLM-UHFFFAOYSA-N
Compound name
N-[5-oxo-1-(2,2,2-trifluoroethyl)-4H-pyrazol-3-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.05685 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06413 146.0
[M+Na]+ 258.04607 154.9
[M-H]- 234.04957 143.4
[M+NH4]+ 253.09067 162.8
[M+K]+ 274.02001 152.2
[M+H-H2O]+ 218.05411 136.9
[M+HCOO]- 280.05505 163.8
[M+CH3COO]- 294.07070 190.1
[M+Na-2H]- 256.03152 148.3
[M]+ 235.05630 141.6
[M]- 235.05740 141.6
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