CID 11064076

143338-44-7

Structural Information

Molecular Formula

C₁₁H₁₂O₃S

SMILES

C1CSC(O1)COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C11H12O3S/c12-11(9-4-2-1-3-5-9)14-8-10-13-6-7-15-10/h1-5,10H,6-8H2

InChIKey

PCXPPEVXIKTQGP-UHFFFAOYSA-N

Compound name

1,3-oxathiolan-2-ylmethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 224.05072 Da
Monoisotopic Mass: 2.2
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]+	225.057996	148.4
[M+Na]+	247.039938	154.8
[M-H]-	223.043444	155.6
[M+NH4]+	242.084543	167.3
[M+K]+	263.013878	154.0
[M+H-H2O]+	207.047980	142.5
[M+HCOO]-	269.048921	165.9
[M+CH3COO]-	283.064571	182.8
[M+Na-2H]-	245.025386	150.3
[M]+	224.05017142	150.3
[M]-	224.05126858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe