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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10494 176.8
[M+Na]+ 349.08688 184.1
[M-H]- 325.09038 187.5
[M+NH4]+ 344.13148 191.9
[M+K]+ 365.06082 180.4
[M+H-H2O]+ 309.09492 169.8
[M+HCOO]- 371.09586 193.3
[M+CH3COO]- 385.11151 205.3
[M+Na-2H]- 347.07233 175.0
[M]+ 326.09711 179.5
[M]- 326.09821 179.5
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.