CID 160558

1024-41-5

Structural Information

Molecular Formula

C₁₄H₁₄O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H14O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChIKey

OVHDZBAFUMEXCX-UHFFFAOYSA-N

Compound name

benzyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3735
Patents: 262.06638 Da
Monoisotopic Mass: 3.1
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]+	263.07366	156.9
[M+Na]+	285.05560	165.5
[M-H]-	261.05910	164.1
[M+NH4]+	280.10020	174.0
[M+K]+	301.02954	161.5
[M+H-H2O]+	245.06364	149.9
[M+HCOO]-	307.06458	175.7
[M+CH3COO]-	321.08023	191.9
[M+Na-2H]-	283.04105	162.0
[M]+	262.06583	160.9
[M]-	262.06693	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe