CID 166768

4-hydroxymandelonitrile

Structural Information

Molecular Formula
C8H7NO2
SMILES
C1=CC(=CC=C1C(C#N)O)O
InChI
InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H
InChIKey
HOOOPXDSCKBLFG-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

157
Patents

149.04768 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 132.2
[M+Na]+ 172.036898 142.0
[M-H]- 148.040404 133.5
[M+NH4]+ 167.081503 150.2
[M+K]+ 188.010838 139.0
[M+H-H2O]+ 132.044940 120.9
[M+HCOO]- 194.045881 150.3
[M+CH3COO]- 208.061531 183.7
[M+Na-2H]- 170.022346 137.5
[M]+ 149.04713142 125.7
[M]- 149.04822858 125.7
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