CID 51052065

51108-52-2

Structural Information

Molecular Formula
C8H13BrN2
SMILES
CC1=C(C(=NN1C(C)C)C)Br
InChI
InChI=1S/C8H13BrN2/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,1-4H3
InChIKey
CXKZTTNVIBHWAQ-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

216.02621 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03349 139.5
[M+Na]+ 239.01543 153.3
[M-H]- 215.01893 144.2
[M+NH4]+ 234.06003 161.9
[M+K]+ 254.98937 143.0
[M+H-H2O]+ 199.02347 139.4
[M+HCOO]- 261.02441 159.4
[M+CH3COO]- 275.04006 188.3
[M+Na-2H]- 237.00088 143.9
[M]+ 216.02566 159.8
[M]- 216.02676 159.8
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