CID 13616588

2-(3-chlorophenyl)-2-hydroxyacetonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

167.0138 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 133.6
[M+Na]+ 190.00302 144.8
[M-H]- 166.00652 136.1
[M+NH4]+ 185.04762 152.5
[M+K]+ 205.97696 140.0
[M+H-H2O]+ 150.01106 123.1
[M+HCOO]- 212.01200 148.8
[M+CH3COO]- 226.02765 187.6
[M+Na-2H]- 187.98847 139.1
[M]+ 167.01325 129.4
[M]- 167.01435 129.4
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