CID 6474431

Chembl327347

Structural Information

Molecular Formula

C₁₀H₁₂O₃S₂

SMILES

CCOC(=O)/C=C/C1=CC=C(SS1)CO

InChI

InChI=1S/C10H12O3S2/c1-2-13-10(12)6-5-8-3-4-9(7-11)15-14-8/h3-6,11H,2,7H2,1H3/b6-5+

InChIKey

XLUZJQMKIOCZQK-AATRIKPKSA-N

Compound name

ethyl (E)-3-[6-(hydroxymethyl)dithiin-3-yl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 244.02278 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]+	245.03006	150.6
[M+Na]+	267.01200	157.0
[M-H]-	243.01550	152.2
[M+NH4]+	262.05660	167.9
[M+K]+	282.98594	152.3
[M+H-H2O]+	227.02004	144.8
[M+HCOO]-	289.02098	160.8
[M+CH3COO]-	303.03663	185.7
[M+Na-2H]-	264.99745	150.0
[M]+	244.02223	152.9
[M]-	244.02333	152.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.