CID 129600822

4-(3-bromopropyl)-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C8H13BrN2
SMILES
CC1=C(C(=NN1)C)CCCBr
InChI
InChI=1S/C8H13BrN2/c1-6-8(4-3-5-9)7(2)11-10-6/h3-5H2,1-2H3,(H,10,11)
InChIKey
MBPQGISNDHBOSH-UHFFFAOYSA-N
Compound name
4-(3-bromopropyl)-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
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 141.0
[M+Na]+ 239.01543 153.6
[M-H]- 215.01893 143.8
[M+NH4]+ 234.06003 162.4
[M+K]+ 254.98937 142.1
[M+H-H2O]+ 199.02347 140.6
[M+HCOO]- 261.02441 160.3
[M+CH3COO]- 275.04006 183.9
[M+Na-2H]- 237.00088 146.6
[M]+ 216.02566 159.7
[M]- 216.02676 159.7
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