CID 56828905

2-benzyl-3-hydroxypropanenitrile

Structural Information

Molecular Formula
C10H11NO
SMILES
C1=CC=C(C=C1)CC(CO)C#N
InChI
InChI=1S/C10H11NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10,12H,6,8H2
InChIKey
SHUVNTUSGZCKAQ-UHFFFAOYSA-N
Compound name
2-benzyl-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

161.08406 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.091336 136.8
[M+Na]+ 184.073278 145.5
[M-H]- 160.076784 138.7
[M+NH4]+ 179.117883 154.8
[M+K]+ 200.047218 142.1
[M+H-H2O]+ 144.081320 124.8
[M+HCOO]- 206.082261 155.4
[M+CH3COO]- 220.097911 188.6
[M+Na-2H]- 182.058726 142.3
[M]+ 161.08351142 131.0
[M]- 161.08460858 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