CID 11414137

26447-85-8

Structural Information

Molecular Formula

C₁₁H₁₀O₃S₂

SMILES

COC(=O)C(C1=CC=CS1)(C2=CC=CS2)O

InChI

InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3

InChIKey

SYHWYWHVEQQDMO-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-2,2-dithiophen-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 384
Patents: 254.00714 Da
Monoisotopic Mass: 2.1
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]+	255.01442	156.1
[M+Na]+	276.99636	165.5
[M+NH4]+	272.04096	164.4
[M+K]+	292.97030	160.5
[M-H]-	252.99986	157.9
[M+Na-2H]-	274.98181	161.1
[M]+	254.00659	158.8
[M]-	254.00769	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe