CID 11041226

119718-89-7

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC(=O)O[C@@H](C#N)C1=CC=CC=C1

InChI

InChI=1S/C10H9NO2/c1-8(12)13-10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m0/s1

InChIKey

MUXDFYRMYMEGCM-JTQLQIEISA-N

Compound name

[(R)-cyano(phenyl)methyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.06332 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	176.07060	138.8
[M+Na]+	198.05254	150.2
[M+NH4]+	193.09714	143.3
[M+K]+	214.02648	141.6
[M-H]-	174.05604	133.0
[M+Na-2H]-	196.03799	142.6
[M]+	175.06277	137.8
[M]-	175.06387	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe