CID 64041055

1-(2-bromoethyl)-4-chloro-3-nitro-1h-pyrazole

Structural Information

Molecular Formula
C5H5BrClN3O2
SMILES
C1=C(C(=NN1CCBr)[N+](=O)[O-])Cl
InChI
InChI=1S/C5H5BrClN3O2/c6-1-2-9-3-4(7)5(8-9)10(11)12/h3H,1-2H2
InChIKey
NFQPQXDBQYRLGE-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-4-chloro-3-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.92537 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.93265 143.1
[M+Na]+ 275.91459 156.5
[M-H]- 251.91809 147.3
[M+NH4]+ 270.95919 163.3
[M+K]+ 291.88853 141.1
[M+H-H2O]+ 235.92263 146.9
[M+HCOO]- 297.92357 161.2
[M+CH3COO]- 311.93922 182.8
[M+Na-2H]- 273.90004 151.3
[M]+ 252.92482 163.3
[M]- 252.92592 163.3
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.