CID 462618

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

Structural Information

Molecular Formula
C8H10O3S2
SMILES
CC(=O)OCC1=CC=C(SS1)CO
InChI
InChI=1S/C8H10O3S2/c1-6(10)11-5-8-3-2-7(4-9)12-13-8/h2-3,9H,4-5H2,1H3
InChIKey
WAKKZDYMNNJABH-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)dithiin-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

218.00714 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.01442 142.6
[M+Na]+ 240.99636 149.5
[M-H]- 216.99986 144.5
[M+NH4]+ 236.04096 160.9
[M+K]+ 256.97030 145.8
[M+H-H2O]+ 201.00440 137.0
[M+HCOO]- 263.00534 153.2
[M+CH3COO]- 277.02099 181.3
[M+Na-2H]- 238.98181 142.9
[M]+ 218.00659 145.0
[M]- 218.00769 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe