CID 21680102

3-bromo-4-methyl-1h-pyrazole

Structural Information

Molecular Formula
C4H5BrN2
SMILES
CC1=C(NN=C1)Br
InChI
InChI=1S/C4H5BrN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)
InChIKey
NIKFLRLLYKEJJK-UHFFFAOYSA-N
Compound name
5-bromo-4-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

159.96361 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.97089 123.1
[M+Na]+ 182.95283 136.5
[M-H]- 158.95633 126.2
[M+NH4]+ 177.99743 146.3
[M+K]+ 198.92677 126.1
[M+H-H2O]+ 142.96087 123.3
[M+HCOO]- 204.96181 143.7
[M+CH3COO]- 218.97746 171.6
[M+Na-2H]- 180.93828 131.5
[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

No literature data available for this compound.

Patent stripe

patents stripe