CID 372071

Nsc646936

Structural Information

Molecular Formula

C₁₄H₁₀O₃S

SMILES

C1=CC=C2C(=C1)OC3=C(C=CC=C3S2)CC(=O)O

InChI

InChI=1S/C14H10O3S/c15-13(16)8-9-4-3-7-12-14(9)17-10-5-1-2-6-11(10)18-12/h1-7H,8H2,(H,15,16)

InChIKey

CICQWXZGDHAARL-UHFFFAOYSA-N

Compound name

2-phenoxathiin-4-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 258.03506 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]+	259.04234	151.0
[M+Na]+	281.02428	159.5
[M-H]-	257.02778	155.8
[M+NH4]+	276.06888	168.5
[M+K]+	296.99822	156.3
[M+H-H2O]+	241.03232	145.1
[M+HCOO]-	303.03326	164.7
[M+CH3COO]-	317.04891	163.2
[M+Na-2H]-	279.00973	157.6
[M]+	258.03451	153.8
[M]-	258.03561	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe