CID 76963

Einecs 222-322-2

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-9(12)13-11(2,3)10-7-5-4-6-8-10/h4-8H,1-3H3

InChIKey

XPMMKIYJJWQFOR-UHFFFAOYSA-N

Compound name

2-phenylpropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 921
Patents: 178.09938 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]+	179.10666	138.2
[M+Na]+	201.08860	145.4
[M-H]-	177.09210	142.0
[M+NH4]+	196.13320	158.5
[M+K]+	217.06254	144.4
[M+H-H2O]+	161.09664	133.0
[M+HCOO]-	223.09758	160.4
[M+CH3COO]-	237.11323	181.0
[M+Na-2H]-	199.07405	145.0
[M]+	178.09883	140.0
[M]-	178.09993	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe