CID 494424

Nsc624248

Structural Information

Molecular Formula
C12H16O4S
SMILES
C1C#CCS(=O)(=O)CC#CCC(C1CO)CO
InChI
InChI=1S/C12H16O4S/c13-9-11-5-1-3-7-17(15,16)8-4-2-6-12(11)10-14/h11-14H,5-10H2
InChIKey
HCYUXMIJQUSDOX-UHFFFAOYSA-N
Compound name
[7-(hydroxymethyl)-1,1-dioxo-1lambda6-thiacycloundeca-3,9-diyn-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.07693 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08421 156.5
[M+Na]+ 279.06615 161.0
[M-H]- 255.06965 154.2
[M+NH4]+ 274.11075 171.7
[M+K]+ 295.04009 158.8
[M+H-H2O]+ 239.07419 155.3
[M+HCOO]- 301.07513 167.0
[M+CH3COO]- 315.09078 181.2
[M+Na-2H]- 277.05160 156.0
[M]+ 256.07638 151.1
[M]- 256.07748 151.1
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.