CID 45594322

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

184.95886 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.966136 122.2
[M+Na]+ 207.948078 137.4
[M-H]- 183.951584 124.7
[M+NH4]+ 202.992683 142.6
[M+K]+ 223.922018 127.3
[M+H-H2O]+ 167.956120 114.5
[M+HCOO]- 229.957061 142.4
[M+CH3COO]- 243.972711 191.2
[M+Na-2H]- 205.933526 129.7
[M]+ 184.95831142 134.7
[M]- 184.95940858 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