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-bromopyridin-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

195.96361 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.97089 126.5
[M+Na]+ 218.95283 140.5
[M-H]- 194.95633 129.9
[M+NH4]+ 213.99743 146.1
[M+K]+ 234.92677 129.4
[M+H-H2O]+ 178.96087 119.6
[M+HCOO]- 240.96181 146.7
[M+CH3COO]- 254.97746 193.0
[M+Na-2H]- 216.93828 135.8
[M]+ 195.96306 138.5
[M]- 195.96416 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