CID 218746

Brn 1491933

Structural Information

Molecular Formula
C12H19BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H19BrN2O4S2/c13-11-4-5-12(15-10-11)19-8-3-1-2-6-14-7-9-20-21(16,17)18/h4-5,10,14H,1-3,6-9H2,(H,16,17,18)
InChIKey
QTALKBKPQXGYGL-UHFFFAOYSA-N
Compound name
5-bromo-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.99695 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00423 161.5
[M+Na]+ 420.98617 170.7
[M-H]- 396.98967 164.0
[M+NH4]+ 416.03077 175.0
[M+K]+ 436.96011 156.0
[M+H-H2O]+ 380.99421 159.8
[M+HCOO]- 442.99515 170.5
[M+CH3COO]- 457.01080 210.1
[M+Na-2H]- 418.97162 166.6
[M]+ 397.99640 184.9
[M]- 397.99750 184.9
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.