CID 462626

Chembl86610

Structural Information

Molecular Formula

C₁₄H₁₄O₄S₂

SMILES

COC(=O)C1=CC=CC=C1OCC2=CC=C(SS2)CO

InChI

InChI=1S/C14H14O4S2/c1-17-14(16)12-4-2-3-5-13(12)18-9-11-7-6-10(8-15)19-20-11/h2-7,15H,8-9H2,1H3

InChIKey

QYXDTTWTBUQQRC-UHFFFAOYSA-N

Compound name

methyl 2-[[6-(hydroxymethyl)dithiin-3-yl]methoxy]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 310.03336 Da
Monoisotopic Mass: 1.9
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]+	311.04064	165.8
[M+Na]+	333.02258	172.3
[M-H]-	309.02608	170.6
[M+NH4]+	328.06718	180.2
[M+K]+	348.99652	167.4
[M+H-H2O]+	293.03062	158.8
[M+HCOO]-	355.03156	176.6
[M+CH3COO]-	369.04721	197.9
[M+Na-2H]-	331.00803	165.9
[M]+	310.03281	169.7
[M]-	310.03391	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe