CID 21536631

4-bromo-5-propyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9BrN2
SMILES
CCCC1=C(C=NN1)Br
InChI
InChI=1S/C6H9BrN2/c1-2-3-6-5(7)4-8-9-6/h4H,2-3H2,1H3,(H,8,9)
InChIKey
UQFOOCAHEGPJMP-UHFFFAOYSA-N
Compound name
4-bromo-5-propyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

187.9949 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.00218 132.3
[M+Na]+ 210.98412 144.9
[M-H]- 186.98762 135.0
[M+NH4]+ 206.02872 154.4
[M+K]+ 226.95806 133.9
[M+H-H2O]+ 170.99216 132.0
[M+HCOO]- 232.99310 152.2
[M+CH3COO]- 247.00875 177.3
[M+Na-2H]- 208.96957 139.6
[M]+ 187.99435 150.0
[M]- 187.99545 150.0
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