CID 3062478

98163-82-7

Structural Information

Molecular Formula
C18H14ClFO3S
SMILES
C1[C@@H]([C@H](C(=O)O1)CSC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H14ClFO3S/c19-13-5-1-11(2-6-13)15-9-23-17(21)16(15)10-24-18(22)12-3-7-14(20)8-4-12/h1-8,15-16H,9-10H2/t15-,16-/m1/s1
InChIKey
XNKWDRMUEPZLDO-HZPDHXFCSA-N
Compound name
S-[[(3R,4S)-4-(4-chlorophenyl)-2-oxooxolan-3-yl]methyl] 4-fluorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.03363 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.04091 182.0
[M+Na]+ 387.02285 191.2
[M-H]- 363.02635 191.7
[M+NH4]+ 382.06745 196.6
[M+K]+ 402.99679 185.8
[M+H-H2O]+ 347.03089 174.9
[M+HCOO]- 409.03183 193.1
[M+CH3COO]- 423.04748 209.8
[M+Na-2H]- 385.00830 179.0
[M]+ 364.03308 185.9
[M]- 364.03418 185.9
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.