CID 598823

(4-bromophenoxy)acetonitrile

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=CC(=CC=C1OCC#N)Br
InChI
InChI=1S/C8H6BrNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
PMDDXFGYBKIPKR-UHFFFAOYSA-N
Compound name
2-(4-bromophenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

108
Patents

210.96329 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 131.9
[M+Na]+ 233.95251 145.8
[M-H]- 209.95601 136.7
[M+NH4]+ 228.99711 152.1
[M+K]+ 249.92645 134.7
[M+H-H2O]+ 193.96055 125.5
[M+HCOO]- 255.96149 153.2
[M+CH3COO]- 269.97714 195.0
[M+Na-2H]- 231.93796 140.5
[M]+ 210.96274 145.0
[M]- 210.96384 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe