CID 63756823

5-bromo-1,3-dimethyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C6H6BrN3
SMILES
CC1=NN(C(=C1C#N)Br)C
InChI
InChI=1S/C6H6BrN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3
InChIKey
RVPDDBMDVIUYEW-UHFFFAOYSA-N
Compound name
5-bromo-1,3-dimethylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

198.9745 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.98178 125.7
[M+Na]+ 221.96372 141.3
[M-H]- 197.96722 128.4
[M+NH4]+ 217.00832 145.9
[M+K]+ 237.93766 131.0
[M+H-H2O]+ 181.97176 118.1
[M+HCOO]- 243.97270 145.6
[M+CH3COO]- 257.98835 194.7
[M+Na-2H]- 219.94917 132.2
[M]+ 198.97395 138.8
[M]- 198.97505 138.8
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