CID 165783289

3-(3-bromopyridin-2-yl)-3-hydroxypropanenitrile

Structural Information

Molecular Formula
C8H7BrN2O
SMILES
C1=CC(=C(N=C1)C(CC#N)O)Br
InChI
InChI=1S/C8H7BrN2O/c9-6-2-1-5-11-8(6)7(12)3-4-10/h1-2,5,7,12H,3H2
InChIKey
LLNBZUCGTHUTEV-UHFFFAOYSA-N
Compound name
3-(3-bromo-2-pyridinyl)-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.97418 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.981456 135.9
[M+Na]+ 248.963398 148.7
[M-H]- 224.966904 138.0
[M+NH4]+ 244.008003 153.6
[M+K]+ 264.937338 137.4
[M+H-H2O]+ 208.971440 128.7
[M+HCOO]- 270.972381 153.8
[M+CH3COO]- 284.988031 195.6
[M+Na-2H]- 246.948846 142.9
[M]+ 225.97363142 147.1
[M]- 225.97472858 147.1
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.