CID 142655

3-chlorophenoxyacetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

167.0138 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 131.1
[M+Na]+ 190.003018 142.9
[M-H]- 166.006524 134.7
[M+NH4]+ 185.047623 150.7
[M+K]+ 205.976958 138.5
[M+H-H2O]+ 150.011060 120.2
[M+HCOO]- 212.012001 148.5
[M+CH3COO]- 226.027651 189.3
[M+Na-2H]- 187.988466 138.3
[M]+ 167.01325142 129.1
[M]- 167.01434858 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