CID 10773959

Schembl14318907

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C[C@H]1C=C(C(=O)O1)CC2=CC=CC=C2

InChI

InChI=1S/C12H12O2/c1-9-7-11(12(13)14-9)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/t9-/m0/s1

InChIKey

MMMCBCMVIIUYJY-VIFPVBQESA-N

Compound name

(2S)-4-benzyl-2-methyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 188.08372 Da
Monoisotopic Mass: 2.6
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]+	189.090996	138.4
[M+Na]+	211.072938	147.1
[M-H]-	187.076444	146.2
[M+NH4]+	206.117543	158.8
[M+K]+	227.046878	145.5
[M+H-H2O]+	171.080980	132.6
[M+HCOO]-	233.081921	162.6
[M+CH3COO]-	247.097571	181.7
[M+Na-2H]-	209.058386	143.6
[M]+	188.08317142	139.7
[M]-	188.08426858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe