CID 519181

4-bromo-1,3,5-trimethylpyrazole

Structural Information

Molecular Formula
C6H9BrN2
SMILES
CC1=C(C(=NN1C)C)Br
InChI
InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
InChIKey
UNTQXOJGXGRHMG-UHFFFAOYSA-N
Compound name
4-bromo-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
Patents

187.9949 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.002176 129.9
[M+Na]+ 210.984118 144.7
[M-H]- 186.987624 134.7
[M+NH4]+ 206.028723 153.3
[M+K]+ 226.958058 134.6
[M+H-H2O]+ 170.992160 130.0
[M+HCOO]- 232.993101 151.3
[M+CH3COO]- 247.008751 181.9
[M+Na-2H]- 208.969566 136.5
[M]+ 187.99435142 150.1
[M]- 187.99544858 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