CID 1487504

3-(4-bromophenyl)-5-methyl-1h-pyrazole

Structural Information

Molecular Formula
C10H9BrN2
SMILES
CC1=CC(=NN1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C10H9BrN2/c1-7-6-10(13-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
InChIKey
WANDSSMDLLHHCJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

59
Patents

235.9949 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.002176 143.2
[M+Na]+ 258.984118 156.1
[M-H]- 234.987624 149.3
[M+NH4]+ 254.028723 163.5
[M+K]+ 274.958058 144.0
[M+H-H2O]+ 218.992160 142.6
[M+HCOO]- 280.993101 163.4
[M+CH3COO]- 295.008751 158.3
[M+Na-2H]- 256.969566 150.0
[M]+ 235.99435142 160.5
[M]- 235.99544858 160.5
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