CID 21789875

Brn 4451605

Structural Information

Molecular Formula
C12H11FO3
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=CC=CC=C2F
InChI
InChI=1S/C12H11FO3/c1-7(14)9-6-11(15)16-12(9)8-4-2-3-5-10(8)13/h2-5,9,12H,6H2,1H3/t9-,12-/m1/s1
InChIKey
DCHUYJMSMJBRIN-BXKDBHETSA-N
Compound name
(4S,5S)-4-acetyl-5-(2-fluorophenyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.06923 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07651 144.6
[M+Na]+ 245.05845 153.1
[M-H]- 221.06195 151.2
[M+NH4]+ 240.10305 163.5
[M+K]+ 261.03239 151.7
[M+H-H2O]+ 205.06649 138.1
[M+HCOO]- 267.06743 165.7
[M+CH3COO]- 281.08308 188.1
[M+Na-2H]- 243.04390 146.5
[M]+ 222.06868 144.0
[M]- 222.06978 144.0
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

No patent data available for this compound.