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 159.2
[M+Na]+ 294.08042 163.0
[M-H]- 270.08392 155.1
[M+NH4]+ 289.12502 173.8
[M+K]+ 310.05436 157.8
[M+H-H2O]+ 254.08846 152.9
[M+HCOO]- 316.08940 168.1
[M+CH3COO]- 330.10505 191.2
[M+Na-2H]- 292.06587 159.8
[M]+ 271.09065 163.0
[M]- 271.09175 163.0
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.