CID 2735614

3-(4-bromophenyl)-1h-pyrazole

Structural Information

Molecular Formula
C9H7BrN2
SMILES
C1=CC(=CC=C1C2=CC=NN2)Br
InChI
InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
InChIKey
LXDGTEBHVOKDLE-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

237
Patents

221.97926 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.986536 138.7
[M+Na]+ 244.968478 151.2
[M-H]- 220.971984 144.7
[M+NH4]+ 240.013083 159.3
[M+K]+ 260.942418 139.4
[M+H-H2O]+ 204.976520 138.1
[M+HCOO]- 266.977461 159.3
[M+CH3COO]- 280.993111 153.9
[M+Na-2H]- 242.953926 146.8
[M]+ 221.97871142 155.4
[M]- 221.97980858 155.4
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