CID 17788941

3-(2-bromoethoxy)benzonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
C1=CC(=CC(=C1)OCCBr)C#N
InChI
InChI=1S/C9H8BrNO/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6H,4-5H2
InChIKey
OQAYBNVLPKSUPI-UHFFFAOYSA-N
Compound name
3-(2-bromoethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

224.97893 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 141.1
[M+Na]+ 247.96815 145.4
[M+NH4]+ 243.01275 143.6
[M+K]+ 263.94209 141.4
[M-H]- 223.97165 135.9
[M+Na-2H]- 245.95360 143.4
[M]+ 224.97838 138.6
[M]- 224.97948 138.6
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