CID 218742

Brn 1487395

Structural Information

Molecular Formula
C11H17BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H17BrN2O4S2/c12-10-3-4-11(14-9-10)18-7-2-1-5-13-6-8-19-20(15,16)17/h3-4,9,13H,1-2,5-8H2,(H,15,16,17)
InChIKey
NMTMZLCCIHLJED-UHFFFAOYSA-N
Compound name
5-bromo-2-[4-(2-sulfosulfanylethylamino)butoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.98132 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.98860 157.5
[M+Na]+ 406.97054 167.1
[M-H]- 382.97404 160.2
[M+NH4]+ 402.01514 171.5
[M+K]+ 422.94448 152.6
[M+H-H2O]+ 366.97858 156.0
[M+HCOO]- 428.97952 166.8
[M+CH3COO]- 442.99517 207.4
[M+Na-2H]- 404.95599 163.0
[M]+ 383.98077 180.6
[M]- 383.98187 180.6
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.