CID 3062476

Beta-(p-chlorophenyl)-alpha-(p-methylbenzoylthiomethyl)-gamma-butyrolactone

Structural Information

Molecular Formula
C19H17ClO3S
SMILES
CC1=CC=C(C=C1)C(=S)OC[C@@H]2C(COC2=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClO3S/c1-12-2-4-14(5-3-12)19(24)23-11-17-16(10-22-18(17)21)13-6-8-15(20)9-7-13/h2-9,16-17H,10-11H2,1H3/t16?,17-/m1/s1
InChIKey
DGFFOHDAWJOUDP-ZYMOGRSISA-N
Compound name
O-[[(3S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-methylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.0587 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06598 184.1
[M+Na]+ 383.04792 192.9
[M-H]- 359.05142 195.1
[M+NH4]+ 378.09252 199.0
[M+K]+ 399.02186 187.7
[M+H-H2O]+ 343.05596 177.9
[M+HCOO]- 405.05690 195.9
[M+CH3COO]- 419.07255 210.1
[M+Na-2H]- 381.03337 181.1
[M]+ 360.05815 189.4
[M]- 360.05925 189.4
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

patents stripe