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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 147.5
[M+Na]+ 241.08352 159.7
[M+NH4]+ 236.12812 155.5
[M+K]+ 257.05746 156.1
[M-H]- 217.08702 151.6
[M+Na-2H]- 239.06897 152.8
[M]+ 218.09375 150.3
[M]- 218.09485 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe