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]+ 163.086596 138.1
[M+Na]+ 185.068538 146.9
[M-H]- 161.072044 139.8
[M+NH4]+ 180.113143 155.6
[M+K]+ 201.042478 143.9
[M+H-H2O]+ 145.076580 126.0
[M+HCOO]- 207.077521 157.2
[M+CH3COO]- 221.093171 190.7
[M+Na-2H]- 183.053986 142.4
[M]+ 162.07877142 130.6
[M]- 162.07986858 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.