CID 4773286

1005575-46-1

Structural Information

Molecular Formula
C7H8BrN3
SMILES
CC1=NN(C=C1Br)CCC#N
InChI
InChI=1S/C7H8BrN3/c1-6-7(8)5-11(10-6)4-2-3-9/h5H,2,4H2,1H3
InChIKey
NNPOKUNWJFJHBG-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-methylpyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.99016 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99744 130.1
[M+Na]+ 235.97938 144.7
[M-H]- 211.98288 132.3
[M+NH4]+ 231.02398 149.6
[M+K]+ 251.95332 134.1
[M+H-H2O]+ 195.98742 122.1
[M+HCOO]- 257.98836 149.8
[M+CH3COO]- 272.00401 196.3
[M+Na-2H]- 233.96483 136.7
[M]+ 212.98961 143.3
[M]- 212.99071 143.3
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

No patent data available for this compound.