CID 10039759

63547-25-1

Structural Information

Molecular Formula

C₁₆H₁₆O₃S

SMILES

COC(=O)CS(=O)C(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C16H16O3S/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3

InChIKey

JFMZFATUMFWKEA-UHFFFAOYSA-N

Compound name

methyl 2-benzhydrylsulfinylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 288.082 Da
Monoisotopic Mass: 2.7
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]+	289.08928	165.5
[M+Na]+	311.07122	171.0
[M-H]-	287.07472	171.8
[M+NH4]+	306.11582	180.9
[M+K]+	327.04516	167.7
[M+H-H2O]+	271.07926	157.8
[M+HCOO]-	333.08020	182.1
[M+CH3COO]-	347.09585	198.1
[M+Na-2H]-	309.05667	166.3
[M]+	288.08145	168.5
[M]-	288.08255	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe