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

76
Patents

161.04768 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 134.6
[M+Na]+ 184.03690 144.6
[M-H]- 160.04040 137.0
[M+NH4]+ 179.08150 152.7
[M+K]+ 200.01084 141.6
[M+H-H2O]+ 144.04494 122.8
[M+HCOO]- 206.04588 153.9
[M+CH3COO]- 220.06153 187.9
[M+Na-2H]- 182.02235 139.9
[M]+ 161.04713 129.5
[M]- 161.04823 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