CID 109851

68227-77-0

Structural Information

Molecular Formula
C12H18O3S3
SMILES
CC(=CC1SC(SC(S1)C=C(C)O)C=C(C)O)O
InChI
InChI=1S/C12H18O3S3/c1-7(13)4-10-16-11(5-8(2)14)18-12(17-10)6-9(3)15/h4-6,10-15H,1-3H3
InChIKey
WMXFCRSJGCGONI-UHFFFAOYSA-N
Compound name
1-[4,6-bis(2-hydroxyprop-1-enyl)-1,3,5-trithian-2-yl]prop-1-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0418 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04908 164.5
[M+Na]+ 329.03102 166.5
[M-H]- 305.03452 160.9
[M+NH4]+ 324.07562 176.9
[M+K]+ 345.00496 158.5
[M+H-H2O]+ 289.03906 159.3
[M+HCOO]- 351.04000 160.0
[M+CH3COO]- 365.05565 194.6
[M+Na-2H]- 327.01647 158.2
[M]+ 306.04125 159.1
[M]- 306.04235 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.