CID 21789886

Brn 4490922

Structural Information

Molecular Formula
C12H10ClFO3
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=C(C=CC=C2Cl)F
InChI
InChI=1S/C12H10ClFO3/c1-6(15)7-5-10(16)17-12(7)11-8(13)3-2-4-9(11)14/h2-4,7,12H,5H2,1H3/t7-,12+/m1/s1
InChIKey
AKXMUYUXSZKUFQ-KRTXAFLBSA-N
Compound name
(4S,5S)-4-acetyl-5-(2-chloro-6-fluorophenyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.03024 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03752 151.4
[M+Na]+ 279.01946 161.6
[M-H]- 255.02296 158.2
[M+NH4]+ 274.06406 170.1
[M+K]+ 294.99340 158.3
[M+H-H2O]+ 239.02750 145.8
[M+HCOO]- 301.02844 167.9
[M+CH3COO]- 315.04409 193.1
[M+Na-2H]- 277.00491 152.1
[M]+ 256.02969 153.3
[M]- 256.03079 153.3
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

No patent data available for this compound.