CID 17065405

4-bromo-3-nitro-1-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C9H6BrN3O2
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)[N+](=O)[O-])Br
InChI
InChI=1S/C9H6BrN3O2/c10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7/h1-6H
InChIKey
HOYHEERQMXDKSO-UHFFFAOYSA-N
Compound name
4-bromo-3-nitro-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

266.96432 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.97160 148.6
[M+Na]+ 289.95354 160.4
[M-H]- 265.95704 156.2
[M+NH4]+ 284.99814 167.2
[M+K]+ 305.92748 145.9
[M+H-H2O]+ 249.96158 151.2
[M+HCOO]- 311.96252 171.4
[M+CH3COO]- 325.97817 186.3
[M+Na-2H]- 287.93899 157.6
[M]+ 266.96377 166.5
[M]- 266.96487 166.5
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