CID 43141536

2-[4-(bromomethyl)phenoxy]acetonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
C1=CC(=CC=C1CBr)OCC#N
InChI
InChI=1S/C9H8BrNO/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4H,6-7H2
InChIKey
OPXUFAFXIWROQU-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)phenoxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

224.97893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 136.0
[M+Na]+ 247.96815 149.5
[M-H]- 223.97165 140.6
[M+NH4]+ 243.01275 155.7
[M+K]+ 263.94209 138.1
[M+H-H2O]+ 207.97619 129.4
[M+HCOO]- 269.97713 157.0
[M+CH3COO]- 283.99278 197.5
[M+Na-2H]- 245.95360 144.0
[M]+ 224.97838 149.3
[M]- 224.97948 149.3
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

patents stripe