CID 13549438

3-(bromomethyl)-1h-pyrazole hydrobromide

Structural Information

Molecular Formula
C4H5BrN2
SMILES
C1=C(NN=C1)CBr
InChI
InChI=1S/C4H5BrN2/c5-3-4-1-2-6-7-4/h1-2H,3H2,(H,6,7)
InChIKey
HYCRIDFDPOZBTQ-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

170
Patents

159.96361 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.97089 123.4
[M+Na]+ 182.95283 136.0
[M-H]- 158.95633 126.2
[M+NH4]+ 177.99743 146.3
[M+K]+ 198.92677 125.6
[M+H-H2O]+ 142.96087 123.4
[M+HCOO]- 204.96181 144.1
[M+CH3COO]- 218.97746 170.6
[M+Na-2H]- 180.93828 132.5
[M]+ 159.96306 140.2
[M]- 159.96416 140.2
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