CID 521134

2-(2-chlorophenoxy)acetonitrile

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1=CC=C(C(=C1)OCC#N)Cl
InChI
InChI=1S/C8H6ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,6H2
InChIKey
JWRJGSQLKHGQOT-UHFFFAOYSA-N
Compound name
2-(2-chlorophenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

167.0138 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 131.1
[M+Na]+ 190.00302 142.9
[M-H]- 166.00652 134.7
[M+NH4]+ 185.04762 150.7
[M+K]+ 205.97696 138.5
[M+H-H2O]+ 150.01106 120.2
[M+HCOO]- 212.01200 148.5
[M+CH3COO]- 226.02765 189.3
[M+Na-2H]- 187.98847 138.3
[M]+ 167.01325 129.1
[M]- 167.01435 129.1
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