CID 10313250

Schembl3997283

Structural Information

Molecular Formula
C10H11NO
SMILES
C1=CC=C(C=C1)CC[C@@H](C#N)O
InChI
InChI=1S/C10H11NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-7H2/t10-/m0/s1
InChIKey
CUJUQPVHWIDESZ-JTQLQIEISA-N
Compound name
(2S)-2-hydroxy-4-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

161.08406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 136.8
[M+Na]+ 184.07328 145.5
[M-H]- 160.07678 138.7
[M+NH4]+ 179.11788 154.8
[M+K]+ 200.04722 142.1
[M+H-H2O]+ 144.08132 124.8
[M+HCOO]- 206.08226 155.4
[M+CH3COO]- 220.09791 188.6
[M+Na-2H]- 182.05873 142.3
[M]+ 161.08351 131.0
[M]- 161.08461 131.0
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