CID 462608

3,6-bis(hydroxymethyl)-1,2-dithiin

Structural Information

Molecular Formula
C6H8O2S2
SMILES
C1=C(SSC(=C1)CO)CO
InChI
InChI=1S/C6H8O2S2/c7-3-5-1-2-6(4-8)10-9-5/h1-2,7-8H,3-4H2
InChIKey
JDSODJFESVZCCR-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

175.99657 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.00385 130.6
[M+Na]+ 198.98579 138.1
[M-H]- 174.98929 131.4
[M+NH4]+ 194.03039 150.0
[M+K]+ 214.95973 133.6
[M+H-H2O]+ 158.99383 125.8
[M+HCOO]- 220.99477 141.0
[M+CH3COO]- 235.01042 171.5
[M+Na-2H]- 196.97124 132.3
[M]+ 175.99602 130.4
[M]- 175.99712 130.4
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