CID 9991438

3-chloro-1-methyl-4-nitro-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H3ClF3N3O2
SMILES
CN1C(=C(C(=N1)Cl)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C5H3ClF3N3O2/c1-11-3(5(7,8)9)2(12(13)14)4(6)10-11/h1H3
InChIKey
FLHJFSYGFJOUGD-UHFFFAOYSA-N
Compound name
3-chloro-1-methyl-4-nitro-5-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.98659 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.99387 136.5
[M+Na]+ 251.97581 148.0
[M-H]- 227.97931 134.7
[M+NH4]+ 247.02041 154.3
[M+K]+ 267.94975 140.8
[M+H-H2O]+ 211.98385 133.5
[M+HCOO]- 273.98479 152.3
[M+CH3COO]- 288.00044 181.1
[M+Na-2H]- 249.96126 143.0
[M]+ 228.98604 134.2
[M]- 228.98714 134.2
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.