CID 3682034

40412-06-4

Structural Information

Molecular Formula

C₁₃H₁₄O₃S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CS2

InChI

InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3

InChIKey

HLPRKWVEMYDPAU-UHFFFAOYSA-N

Compound name

2-thiophen-2-ylethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 172
Patents: 282.03842 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]+	283.04570	163.7
[M+Na]+	305.02764	173.0
[M-H]-	281.03114	170.8
[M+NH4]+	300.07224	182.2
[M+K]+	321.00158	168.2
[M+H-H2O]+	265.03568	157.9
[M+HCOO]-	327.03662	178.2
[M+CH3COO]-	341.05227	193.3
[M+Na-2H]-	303.01309	164.8
[M]+	282.03787	169.3
[M]-	282.03897	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe