CID 7017245

1-(difluoromethyl)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C4H3F2N3O2
SMILES
C1=C(C=NN1C(F)F)[N+](=O)[O-]
InChI
InChI=1S/C4H3F2N3O2/c5-4(6)8-2-3(1-7-8)9(10)11/h1-2,4H
InChIKey
VCURCUIEDUUUEA-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

196
Patents

163.01933 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02661 123.7
[M+Na]+ 186.00855 132.7
[M-H]- 162.01205 122.8
[M+NH4]+ 181.05315 142.6
[M+K]+ 201.98249 128.0
[M+H-H2O]+ 146.01659 120.0
[M+HCOO]- 208.01753 146.2
[M+CH3COO]- 222.03318 170.4
[M+Na-2H]- 183.99400 130.8
[M]+ 163.01878 119.7
[M]- 163.01988 119.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe