CID 210314

Brn 3051337

Structural Information

Molecular Formula
C9H21NO4S2
SMILES
C(CCCNCCSS(=O)(=O)O)CCCO
InChI
InChI=1S/C9H21NO4S2/c11-8-5-3-1-2-4-6-10-7-9-15-16(12,13)14/h10-11H,1-9H2,(H,12,13,14)
InChIKey
DRGXJYXFZCRBMA-UHFFFAOYSA-N
Compound name
1-hydroxy-7-(2-sulfosulfanylethylamino)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0912 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09848 161.3
[M+Na]+ 294.08042 166.0
[M+NH4]+ 289.12502 166.2
[M+K]+ 310.05436 158.8
[M-H]- 270.08392 157.9
[M+Na-2H]- 292.06587 160.1
[M]+ 271.09065 161.4
[M]- 271.09175 161.4
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.