CID 218756

41287-15-4

Structural Information

Molecular Formula
C14H23BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H23BrN2O4S2/c15-13-6-7-14(17-12-13)21-10-5-3-1-2-4-8-16-9-11-22-23(18,19)20/h6-7,12,16H,1-5,8-11H2,(H,18,19,20)
InChIKey
FMQVDNFQKSRNAK-UHFFFAOYSA-N
Compound name
5-bromo-2-[7-(2-sulfosulfanylethylamino)heptoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.02826 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.03554 169.4
[M+Na]+ 449.01748 177.8
[M-H]- 425.02098 171.5
[M+NH4]+ 444.06208 181.9
[M+K]+ 464.99142 162.7
[M+H-H2O]+ 409.02552 167.4
[M+HCOO]- 471.02646 177.8
[M+CH3COO]- 485.04211 215.5
[M+Na-2H]- 447.00293 173.8
[M]+ 426.02771 193.4
[M]- 426.02881 193.4
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.