CID 21724056

3-bromo-1-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C9H7BrN2
SMILES
C1=CC=C(C=C1)N2C=CC(=N2)Br
InChI
InChI=1S/C9H7BrN2/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H
InChIKey
DNNFZHXAVGUVSU-UHFFFAOYSA-N
Compound name
3-bromo-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

221.97926 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.98654 137.9
[M+Na]+ 244.96848 150.8
[M-H]- 220.97198 145.1
[M+NH4]+ 240.01308 159.1
[M+K]+ 260.94242 139.9
[M+H-H2O]+ 204.97652 137.1
[M+HCOO]- 266.97746 159.9
[M+CH3COO]- 280.99311 153.7
[M+Na-2H]- 242.95393 146.4
[M]+ 221.97871 156.3
[M]- 221.97981 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe