CID 3088553

Alpha-benzoylthiomethyl-beta-(p-chlorophenyl)-gamma-butyrolactone

Structural Information

Molecular Formula
C18H15ClO3S
SMILES
C1C([C@H](C(=O)O1)COC(=S)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClO3S/c19-14-8-6-12(7-9-14)15-10-21-17(20)16(15)11-22-18(23)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2/t15?,16-/m1/s1
InChIKey
LGCRVVNZDJJDSR-OEMAIJDKSA-N
Compound name
O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.04303 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05031 177.7
[M+Na]+ 369.03225 192.0
[M+NH4]+ 364.07685 186.6
[M+K]+ 385.00619 183.7
[M-H]- 345.03575 184.7
[M+Na-2H]- 367.01770 185.2
[M]+ 346.04248 182.6
[M]- 346.04358 182.6
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.