CID 75153

1-phenylethenyl acetate

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC(=O)OC(=C)C1=CC=CC=C1

InChI

InChI=1S/C10H10O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7H,1H2,2H3

InChIKey

HWCUCNKPBMGSSC-UHFFFAOYSA-N

Compound name

1-phenylethenyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 965
Patents: 162.06808 Da
Monoisotopic Mass: 2.2
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]+	163.07536	132.8
[M+Na]+	185.05730	139.9
[M-H]-	161.06080	136.5
[M+NH4]+	180.10190	153.3
[M+K]+	201.03124	138.6
[M+H-H2O]+	145.06534	127.2
[M+HCOO]-	207.06628	156.0
[M+CH3COO]-	221.08193	177.6
[M+Na-2H]-	183.04275	138.1
[M]+	162.06753	133.2
[M]-	162.06863	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe