CID 53429274

5-bromo-1-methyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C5H4BrN3
SMILES
CN1C(=C(C=N1)C#N)Br
InChI
InChI=1S/C5H4BrN3/c1-9-5(6)4(2-7)3-8-9/h3H,1H3
InChIKey
BFZMLKFSKFFWCY-UHFFFAOYSA-N
Compound name
5-bromo-1-methylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

184.95886 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.96614 122.2
[M+Na]+ 207.94808 137.4
[M-H]- 183.95158 124.7
[M+NH4]+ 202.99268 142.6
[M+K]+ 223.92202 127.3
[M+H-H2O]+ 167.95612 114.5
[M+HCOO]- 229.95706 142.4
[M+CH3COO]- 243.97271 191.2
[M+Na-2H]- 205.93353 129.7
[M]+ 184.95831 134.7
[M]- 184.95941 134.7
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