CID 66023199

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

228.98659 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.993866 136.5
[M+Na]+ 251.975808 148.0
[M-H]- 227.979314 134.7
[M+NH4]+ 247.020413 154.3
[M+K]+ 267.949748 140.8
[M+H-H2O]+ 211.983850 133.5
[M+HCOO]- 273.984791 152.3
[M+CH3COO]- 288.000441 181.1
[M+Na-2H]- 249.961256 143.0
[M]+ 228.98604142 134.2
[M]- 228.98713858 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

patents stripe