CID 65838

Tenosal

Structural Information

Molecular Formula

C₁₂H₈O₄S

SMILES

C1=CC=C(C(=C1)C(=O)O)OC(=O)C2=CC=CS2

InChI

InChI=1S/C12H8O4S/c13-11(14)8-4-1-2-5-9(8)16-12(15)10-6-3-7-17-10/h1-7H,(H,13,14)

InChIKey

JCUTZUSPPNNLDC-UHFFFAOYSA-N

Compound name

2-(thiophene-2-carbonyloxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 640
Patents: 248.01433 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]+	249.02161	153.4
[M+Na]+	271.00355	161.4
[M-H]-	247.00705	159.6
[M+NH4]+	266.04815	171.9
[M+K]+	286.97749	158.5
[M+H-H2O]+	231.01159	147.4
[M+HCOO]-	293.01253	171.9
[M+CH3COO]-	307.02818	185.8
[M+Na-2H]-	268.98900	153.8
[M]+	248.01378	156.6
[M]-	248.01488	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe