CID 462650

Chembl84740

Structural Information

Molecular Formula

C₁₃H₁₃NO₄S₂

SMILES

C1=CC=C(C(=C1)NC(=O)OCC2=CC=C(SS2)CO)O

InChI

InChI=1S/C13H13NO4S2/c15-7-9-5-6-10(20-19-9)8-18-13(17)14-11-3-1-2-4-12(11)16/h1-6,15-16H,7-8H2,(H,14,17)

InChIKey

IOVIARJDMVQZQV-UHFFFAOYSA-N

Compound name

[6-(hydroxymethyl)dithiin-3-yl]methyl N-(2-hydroxyphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 311.0286 Da
Monoisotopic Mass: 1.3
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]+	312.03588	164.2
[M+Na]+	334.01782	169.7
[M-H]-	310.02132	167.4
[M+NH4]+	329.06242	177.5
[M+K]+	349.99176	163.9
[M+H-H2O]+	294.02586	157.2
[M+HCOO]-	356.02680	174.6
[M+CH3COO]-	370.04245	197.1
[M+Na-2H]-	332.00327	165.3
[M]+	311.02805	165.1
[M]-	311.02915	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe