CID 61695266

2-(4-bromo-1h-pyrazol-1-yl)propanenitrile

Structural Information

Molecular Formula
C6H6BrN3
SMILES
CC(C#N)N1C=C(C=N1)Br
InChI
InChI=1S/C6H6BrN3/c1-5(2-8)10-4-6(7)3-9-10/h3-5H,1H3
InChIKey
MIDJXRJYALHPFZ-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

198.9745 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.98178 128.2
[M+Na]+ 221.96372 142.1
[M-H]- 197.96722 130.3
[M+NH4]+ 217.00832 147.8
[M+K]+ 237.93766 132.0
[M+H-H2O]+ 181.97176 120.1
[M+HCOO]- 243.97270 147.3
[M+CH3COO]- 257.98835 193.5
[M+Na-2H]- 219.94917 134.7
[M]+ 198.97395 140.2
[M]- 198.97505 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