CID 155858274

5-(1,1-difluoroethyl)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C5H5F2N3O2
SMILES
CC(C1=C(C=NN1)[N+](=O)[O-])(F)F
InChI
InChI=1S/C5H5F2N3O2/c1-5(6,7)4-3(10(11)12)2-8-9-4/h2H,1H3,(H,8,9)
InChIKey
AYXBVIJBVOPURG-UHFFFAOYSA-N
Compound name
5-(1,1-difluoroethyl)-4-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.03499 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04227 128.7
[M+Na]+ 200.02421 137.5
[M-H]- 176.02771 126.6
[M+NH4]+ 195.06881 146.6
[M+K]+ 215.99815 131.6
[M+H-H2O]+ 160.03225 125.7
[M+HCOO]- 222.03319 148.8
[M+CH3COO]- 236.04884 170.0
[M+Na-2H]- 198.00966 137.2
[M]+ 177.03444 123.2
[M]- 177.03554 123.2
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

No patent data available for this compound.