CID 13961060

66264-74-2

Structural Information

Molecular Formula

C₁₆H₁₄O₃S

SMILES

CC(=O)C1=CC(=C(C=C1)OC(=O)C2=CC=CC=C2)SC

InChI

InChI=1S/C16H14O3S/c1-11(17)13-8-9-14(15(10-13)20-2)19-16(18)12-6-4-3-5-7-12/h3-10H,1-2H3

InChIKey

HIGPVCJXNZADEZ-UHFFFAOYSA-N

Compound name

(4-acetyl-2-methylsulfanylphenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 286.06638 Da
Monoisotopic Mass: 3.5
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]+	287.07366	163.8
[M+Na]+	309.05560	171.3
[M-H]-	285.05910	170.8
[M+NH4]+	304.10020	179.9
[M+K]+	325.02954	167.6
[M+H-H2O]+	269.06364	156.4
[M+HCOO]-	331.06458	181.3
[M+CH3COO]-	345.08023	199.5
[M+Na-2H]-	307.04105	164.3
[M]+	286.06583	168.1
[M]-	286.06693	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe