CID 218747

Brn 1491932

Structural Information

Molecular Formula
C12H19BrN2O4S2
SMILES
C1=CC(=NC(=C1)Br)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19BrN2O4S2/c13-11-5-4-6-12(15-11)19-9-3-1-2-7-14-8-10-20-21(16,17)18/h4-6,14H,1-3,7-10H2,(H,16,17,18)
InChIKey
CHCWSQPFKCUFSC-UHFFFAOYSA-N
Compound name
2-bromo-6-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.99695 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00423 160.8
[M+Na]+ 420.98617 160.2
[M+NH4]+ 416.03077 163.0
[M+K]+ 436.96011 159.1
[M-H]- 396.98967 159.0
[M+Na-2H]- 418.97162 161.8
[M]+ 397.99640 159.6
[M]- 397.99750 159.6
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.