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 180.0
[M+Na]+ 369.03225 188.3
[M-H]- 345.03575 190.8
[M+NH4]+ 364.07685 195.1
[M+K]+ 385.00619 183.3
[M+H-H2O]+ 329.04029 173.7
[M+HCOO]- 391.04123 192.1
[M+CH3COO]- 405.05688 191.4
[M+Na-2H]- 367.01770 178.1
[M]+ 346.04248 184.4
[M]- 346.04358 184.4
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.