CID 9883002

Sb-3ct

Structural Information

Molecular Formula

C₁₅H₁₄O₃S₂

SMILES

C1C(S1)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3

InChI

InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2

InChIKey

LSONWRHLFZYHIN-UHFFFAOYSA-N

Compound name

2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 90
References: 481
Patents: 306.03842 Da
Monoisotopic Mass: 3.2
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]+	307.045696	159.8
[M+Na]+	329.027638	169.0
[M-H]-	305.031144	169.4
[M+NH4]+	324.072243	170.4
[M+K]+	345.001578	163.6
[M+H-H2O]+	289.035680	152.4
[M+HCOO]-	351.036621	173.9
[M+CH3COO]-	365.052271	200.5
[M+Na-2H]-	327.013086	163.6
[M]+	306.03787142	165.6
[M]-	306.03896858	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe