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]+ 196.03284 130.8
[M+Na]+ 218.01478 140.1
[M-H]- 194.01828 128.7
[M+NH4]+ 213.05938 148.6
[M+K]+ 233.98872 134.7
[M+H-H2O]+ 178.02282 126.6
[M+HCOO]- 240.02376 151.4
[M+CH3COO]- 254.03941 175.0
[M+Na-2H]- 216.00023 139.1
[M]+ 195.02501 125.9
[M]- 195.02611 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