CID 165674617

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

Structural Information

Molecular Formula
C5H5Cl2N3O2
SMILES
CN1C(=C(C(=N1)CCl)[N+](=O)[O-])Cl
InChI
InChI=1S/C5H5Cl2N3O2/c1-9-5(7)4(10(11)12)3(2-6)8-9/h2H2,1H3
InChIKey
QMXSTNNONMIYSM-UHFFFAOYSA-N
Compound name
5-chloro-3-(chloromethyl)-1-methyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.97588 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.98316 139.6
[M+Na]+ 231.96510 150.2
[M-H]- 207.96860 140.3
[M+NH4]+ 227.00970 158.2
[M+K]+ 247.93904 142.8
[M+H-H2O]+ 191.97314 139.0
[M+HCOO]- 253.97408 154.5
[M+CH3COO]- 267.98973 178.2
[M+Na-2H]- 229.95055 145.0
[M]+ 208.97533 141.8
[M]- 208.97643 141.8
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.