CID 354662

Nsc606968

Structural Information

Molecular Formula
C7H16O4S3
SMILES
C(CCS(=O)O)CSSCC(CO)O
InChI
InChI=1S/C7H16O4S3/c8-5-7(9)6-13-12-3-1-2-4-14(10)11/h7-9H,1-6H2,(H,10,11)
InChIKey
PTBCLNNPKKSWGX-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyldisulfanyl)butane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0211 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02838 151.9
[M+Na]+ 283.01032 155.1
[M-H]- 259.01382 145.9
[M+NH4]+ 278.05492 165.9
[M+K]+ 298.98426 148.7
[M+H-H2O]+ 243.01836 146.0
[M+HCOO]- 305.01930 152.1
[M+CH3COO]- 319.03495 185.9
[M+Na-2H]- 280.99577 148.9
[M]+ 260.02055 153.1
[M]- 260.02165 153.1
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.