CID 4962324

2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃S₂

SMILES

C1CSC(SC1)C2=CC=C(C=C2)OCC(=O)O

InChI

InChI=1S/C12H14O3S2/c13-11(14)8-15-10-4-2-9(3-5-10)12-16-6-1-7-17-12/h2-5,12H,1,6-8H2,(H,13,14)

InChIKey

PSGAXIUHFGMUEJ-UHFFFAOYSA-N

Compound name

2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 270.03842 Da
Monoisotopic Mass: 2.9
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]+	271.045696	156.2
[M+Na]+	293.027638	160.9
[M-H]-	269.031144	160.2
[M+NH4]+	288.072243	171.9
[M+K]+	309.001578	156.4
[M+H-H2O]+	253.035680	149.8
[M+HCOO]-	315.036621	164.7
[M+CH3COO]-	329.052271	190.2
[M+Na-2H]-	291.013086	155.9
[M]+	270.03787142	155.1
[M]-	270.03896858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe