CID 18404773

3-(2-hydroxyacetyl)benzonitrile

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC(=CC(=C1)C(=O)CO)C#N
InChI
InChI=1S/C9H7NO2/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4,11H,6H2
InChIKey
RPDWLOIHBKPAIE-UHFFFAOYSA-N
Compound name
3-(2-hydroxyacetyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

161.04768 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 134.6
[M+Na]+ 184.036898 144.6
[M-H]- 160.040404 137.0
[M+NH4]+ 179.081503 152.7
[M+K]+ 200.010838 141.6
[M+H-H2O]+ 144.044940 122.8
[M+HCOO]- 206.045881 153.9
[M+CH3COO]- 220.061531 187.9
[M+Na-2H]- 182.022346 139.9
[M]+ 161.04713142 129.5
[M]- 161.04822858 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe