CID 45122511

3-[(1r)-2-amino-1-hydroxyethyl]benzonitrile

Structural Information

Molecular Formula
C9H10N2O
SMILES
C1=CC(=CC(=C1)C(CN)O)C#N
InChI
InChI=1S/C9H10N2O/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-4,9,12H,6,11H2
InChIKey
ZHNZFASIUKYYDA-UHFFFAOYSA-N
Compound name
3-(2-amino-1-hydroxyethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.07932 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.08660 138.1
[M+Na]+ 185.06854 146.9
[M-H]- 161.07204 139.8
[M+NH4]+ 180.11314 155.6
[M+K]+ 201.04248 143.9
[M+H-H2O]+ 145.07658 126.0
[M+HCOO]- 207.07752 157.2
[M+CH3COO]- 221.09317 190.7
[M+Na-2H]- 183.05399 142.4
[M]+ 162.07877 130.6
[M]- 162.07987 130.6
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

No patent data available for this compound.