CID 21724012

4-bromo-5-isopropyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9BrN2
SMILES
CC(C)C1=C(C=NN1)Br
InChI
InChI=1S/C6H9BrN2/c1-4(2)6-5(7)3-8-9-6/h3-4H,1-2H3,(H,8,9)
InChIKey
LYGXWTVFFARCIJ-UHFFFAOYSA-N
Compound name
4-bromo-5-propan-2-yl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
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 133.0
[M+Na]+ 210.98412 145.3
[M-H]- 186.98762 135.9
[M+NH4]+ 206.02872 155.1
[M+K]+ 226.95806 134.7
[M+H-H2O]+ 170.99216 132.8
[M+HCOO]- 232.99310 152.0
[M+CH3COO]- 247.00875 178.0
[M+Na-2H]- 208.96957 139.1
[M]+ 187.99435 150.1
[M]- 187.99545 150.1
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