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]+ 213.997436 130.1
[M+Na]+ 235.979378 144.7
[M-H]- 211.982884 132.3
[M+NH4]+ 231.023983 149.6
[M+K]+ 251.953318 134.1
[M+H-H2O]+ 195.987420 122.1
[M+HCOO]- 257.988361 149.8
[M+CH3COO]- 272.004011 196.3
[M+Na-2H]- 233.964826 136.7
[M]+ 212.98961142 143.3
[M]- 212.99070858 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.