CID 15005417

2-(5-bromopyridin-3-yl)acetonitrile

Structural Information

Molecular Formula
C7H5BrN2
SMILES
C1=C(C=NC=C1Br)CC#N
InChI
InChI=1S/C7H5BrN2/c8-7-3-6(1-2-9)4-10-5-7/h3-5H,1H2
InChIKey
NGSJXAQHUJFHEF-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-pyridinyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

195.96361 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.970886 126.5
[M+Na]+ 218.952828 140.5
[M-H]- 194.956334 129.9
[M+NH4]+ 213.997433 146.1
[M+K]+ 234.926768 129.4
[M+H-H2O]+ 178.960870 119.6
[M+HCOO]- 240.961811 146.7
[M+CH3COO]- 254.977461 193.0
[M+Na-2H]- 216.938276 135.8
[M]+ 195.96306142 138.5
[M]- 195.96415858 138.5
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