CID 61394823

4-bromo-3-cyclohexyl-1h-pyrazole

Structural Information

Molecular Formula
C9H13BrN2
SMILES
C1CCC(CC1)C2=C(C=NN2)Br
InChI
InChI=1S/C9H13BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)
InChIKey
JWEHPPBHYMETMF-UHFFFAOYSA-N
Compound name
4-bromo-5-cyclohexyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

228.02621 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.033486 145.6
[M+Na]+ 251.015428 155.1
[M-H]- 227.018934 150.4
[M+NH4]+ 246.060033 165.6
[M+K]+ 266.989368 143.8
[M+H-H2O]+ 211.023470 144.6
[M+HCOO]- 273.024411 162.0
[M+CH3COO]- 287.040061 158.9
[M+Na-2H]- 249.000876 150.4
[M]+ 228.02566142 158.1
[M]- 228.02675858 158.1
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