CID 11041226

(r)-alpha-acetoxyphenylacetonitrile

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]+	176.070596	139.2
[M+Na]+	198.052538	148.2
[M-H]-	174.056044	142.4
[M+NH4]+	193.097143	157.1
[M+K]+	214.026478	146.0
[M+H-H2O]+	158.060580	126.8
[M+HCOO]-	220.061521	158.6
[M+CH3COO]-	234.077171	192.1
[M+Na-2H]-	196.037986	143.9
[M]+	175.06277142	135.1
[M]-	175.06386858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe