CID 462654

Chembl90817

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S₂

SMILES

C1=CC=C(C(=C1)C(=O)NCC2=CC=C(SS2)CO)O

InChI

InChI=1S/C13H13NO3S2/c15-8-10-6-5-9(18-19-10)7-14-13(17)11-3-1-2-4-12(11)16/h1-6,15-16H,7-8H2,(H,14,17)

InChIKey

OFRHHZNCZRDVLC-UHFFFAOYSA-N

Compound name

2-hydroxy-N-[[6-(hydroxymethyl)dithiin-3-yl]methyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 295.0337 Da
Monoisotopic Mass: 1.6
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]+	296.04098	160.8
[M+Na]+	318.02292	166.5
[M-H]-	294.02642	164.0
[M+NH4]+	313.06752	174.7
[M+K]+	333.99686	160.1
[M+H-H2O]+	278.03096	154.0
[M+HCOO]-	340.03190	170.9
[M+CH3COO]-	354.04755	195.6
[M+Na-2H]-	316.00837	161.6
[M]+	295.03315	160.4
[M]-	295.03425	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe