CID 17024795

3-nitro-1-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H4F3N3O2
SMILES
C1=CN(N=C1[N+](=O)[O-])CC(F)(F)F
InChI
InChI=1S/C5H4F3N3O2/c6-5(7,8)3-10-2-1-4(9-10)11(12)13/h1-2H,3H2
InChIKey
WXENTULJTLWZQX-UHFFFAOYSA-N
Compound name
3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

195.02556 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.032836 130.8
[M+Na]+ 218.014778 140.1
[M-H]- 194.018284 128.7
[M+NH4]+ 213.059383 148.6
[M+K]+ 233.988718 134.7
[M+H-H2O]+ 178.022820 126.6
[M+HCOO]- 240.023761 151.4
[M+CH3COO]- 254.039411 175.0
[M+Na-2H]- 216.000226 139.1
[M]+ 195.02501142 125.9
[M]- 195.02610858 125.9
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