CID 23005970

4-(2-bromoethyl)-1,3,5-trimethyl-1h-pyrazole

Structural Information

Molecular Formula
C8H13BrN2
SMILES
CC1=C(C(=NN1C)C)CCBr
InChI
InChI=1S/C8H13BrN2/c1-6-8(4-5-9)7(2)11(3)10-6/h4-5H2,1-3H3
InChIKey
DSDUDPITINGYMO-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.02621 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03349 139.2
[M+Na]+ 239.01543 153.2
[M-H]- 215.01893 143.7
[M+NH4]+ 234.06003 161.6
[M+K]+ 254.98937 142.5
[M+H-H2O]+ 199.02347 138.9
[M+HCOO]- 261.02441 159.9
[M+CH3COO]- 275.04006 187.5
[M+Na-2H]- 237.00088 144.7
[M]+ 216.02566 160.1
[M]- 216.02676 160.1
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

No patent data available for this compound.