CID 91869479

4-nitro-3-(2,2,2-trifluoroethoxy)-1h-pyrazole

Structural Information

Molecular Formula
C5H4F3N3O3
SMILES
C1=NNC(=C1[N+](=O)[O-])OCC(F)(F)F
InChI
InChI=1S/C5H4F3N3O3/c6-5(7,8)2-14-4-3(11(12)13)1-9-10-4/h1H,2H2,(H,9,10)
InChIKey
SQBQEISGQOXJMX-UHFFFAOYSA-N
Compound name
4-nitro-5-(2,2,2-trifluoroethoxy)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

211.02048 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.02776 133.4
[M+Na]+ 234.00970 142.1
[M-H]- 210.01320 130.0
[M+NH4]+ 229.05430 149.8
[M+K]+ 249.98364 136.2
[M+H-H2O]+ 194.01774 129.3
[M+HCOO]- 256.01868 152.7
[M+CH3COO]- 270.03433 174.2
[M+Na-2H]- 231.99515 141.6
[M]+ 211.01993 128.0
[M]- 211.02103 128.0
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