CID 21789881

Brn 4447310

Structural Information

Molecular Formula
C12H11FO3
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FO3/c1-7(14)10-6-11(15)16-12(10)8-2-4-9(13)5-3-8/h2-5,10,12H,6H2,1H3/t10-,12-/m1/s1
InChIKey
ZCULCUOXYAKBHY-ZYHUDNBSSA-N
Compound name
(4S,5S)-4-acetyl-5-(4-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 149.3
[M+Na]+ 245.05845 160.6
[M+NH4]+ 240.10305 156.5
[M+K]+ 261.03239 157.1
[M-H]- 221.06195 151.8
[M+Na-2H]- 243.04390 153.8
[M]+ 222.06868 151.4
[M]- 222.06978 151.4
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.