CID 462619

Chembl88619

Structural Information

Molecular Formula

C₁₀H₁₂O₃S₂

SMILES

C1CC1C(=O)OCC2=CC=C(SS2)CO

InChI

InChI=1S/C10H12O3S2/c11-5-8-3-4-9(15-14-8)6-13-10(12)7-1-2-7/h3-4,7,11H,1-2,5-6H2

InChIKey

ZHRBZLRVFMRXRM-UHFFFAOYSA-N

Compound name

[6-(hydroxymethyl)dithiin-3-yl]methyl cyclopropanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 244.02278 Da
Monoisotopic Mass: 0.8
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	142.1
[M+Na]+	267.01200	149.6
[M-H]-	243.01550	147.5
[M+NH4]+	262.05660	154.6
[M+K]+	282.98594	145.2
[M+H-H2O]+	227.02004	135.7
[M+HCOO]-	289.02098	153.2
[M+CH3COO]-	303.03663	188.8
[M+Na-2H]-	264.99745	142.9
[M]+	244.02223	146.4
[M]-	244.02333	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe