CID 514880

99902-90-6

Structural Information

Molecular Formula

C₁₄H₁₄O₃S

SMILES

CC1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C14H14O3S/c1-11-3-5-12(6-4-11)17-13-7-9-14(10-8-13)18(2,15)16/h3-10H,1-2H3

InChIKey

UHJNOSYKOLRPJA-UHFFFAOYSA-N

Compound name

1-methyl-4-(4-methylsulfonylphenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 87
Patents: 262.06638 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]+	263.07366	156.2
[M+Na]+	285.05560	165.6
[M-H]-	261.05910	163.8
[M+NH4]+	280.10020	173.6
[M+K]+	301.02954	161.7
[M+H-H2O]+	245.06364	149.4
[M+HCOO]-	307.06458	175.0
[M+CH3COO]-	321.08023	193.0
[M+Na-2H]-	283.04105	160.7
[M]+	262.06583	160.7
[M]-	262.06693	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe