CID 3062477

S-((tetrahydro-2-oxo-4-phenyl-3-furanyl)methyl) 4-methylbenzenecarbothioate

Structural Information

Molecular Formula

C₁₉H₁₈O₃S

SMILES

CC1=CC=C(C=C1)C(=S)OC[C@@H]2C(COC2=O)C3=CC=CC=C3

InChI

InChI=1S/C19H18O3S/c1-13-7-9-15(10-8-13)19(23)22-12-17-16(11-21-18(17)20)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3/t16?,17-/m1/s1

InChIKey

GJLGMAWZISCGRD-ZYMOGRSISA-N

Compound name

O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] 4-methylbenzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.09766 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.104936	176.8
[M+Na]+	349.086878	184.1
[M-H]-	325.090384	187.5
[M+NH4]+	344.131483	191.9
[M+K]+	365.060818	180.4
[M+H-H2O]+	309.094920	169.8
[M+HCOO]-	371.095861	193.3
[M+CH3COO]-	385.111511	205.3
[M+Na-2H]-	347.072326	175.0
[M]+	326.09711142	179.5
[M]-	326.09820858	179.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.