CID 218736

Brn 1687144

Structural Information

Molecular Formula
C9H13ClN2O4S2
SMILES
C1=CC(=NC=C1Cl)OCCNCCSS(=O)(=O)O
InChI
InChI=1S/C9H13ClN2O4S2/c10-8-1-2-9(12-7-8)16-5-3-11-4-6-17-18(13,14)15/h1-2,7,11H,3-6H2,(H,13,14,15)
InChIKey
TWIULPUWWRMHGV-UHFFFAOYSA-N
Compound name
5-chloro-2-[2-(2-sulfosulfanylethylamino)ethoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.00052 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.00780 161.5
[M+Na]+ 334.98974 168.9
[M-H]- 310.99324 162.1
[M+NH4]+ 330.03434 175.2
[M+K]+ 350.96368 162.7
[M+H-H2O]+ 294.99778 155.8
[M+HCOO]- 356.99872 168.5
[M+CH3COO]- 371.01437 196.6
[M+Na-2H]- 332.97519 164.7
[M]+ 311.99997 167.6
[M]- 312.00107 167.6
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.