CID 21789883

Brn 4434397

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

CC1=CC=C(C=C1)[C@@H]2[C@H](CC(=O)O2)C(=O)C

InChI

InChI=1S/C13H14O3/c1-8-3-5-10(6-4-8)13-11(9(2)14)7-12(15)16-13/h3-6,11,13H,7H2,1-2H3/t11-,13-/m1/s1

InChIKey

QAJBDDLCYJBYMG-DGCLKSJQSA-N

Compound name

(4S,5S)-4-acetyl-5-(4-methylphenyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.0943 Da
Monoisotopic Mass: 1.4
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]+	219.101576	146.2
[M+Na]+	241.083518	154.3
[M-H]-	217.087024	154.1
[M+NH4]+	236.128123	165.4
[M+K]+	257.057458	153.1
[M+H-H2O]+	201.091560	140.6
[M+HCOO]-	263.092501	168.1
[M+CH3COO]-	277.108151	188.4
[M+Na-2H]-	239.068966	148.2
[M]+	218.09375142	147.1
[M]-	218.09484858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe