CID 218744

Brn 1499809

Structural Information

Molecular Formula
C12H18Br2N2O4S2
SMILES
C1=C(C=NC(=C1Br)OCCCCCNCCSS(=O)(=O)O)Br
InChI
InChI=1S/C12H18Br2N2O4S2/c13-10-8-11(14)12(16-9-10)20-6-3-1-2-4-15-5-7-21-22(17,18)19/h8-9,15H,1-7H2,(H,17,18,19)
InChIKey
YSKCXFJVTRCGGD-UHFFFAOYSA-N
Compound name
3,5-dibromo-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.90747 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.91475 147.4
[M+Na]+ 498.89669 156.8
[M-H]- 474.90019 151.2
[M+NH4]+ 493.94129 159.8
[M+K]+ 514.87063 137.8
[M+H-H2O]+ 458.90473 153.7
[M+HCOO]- 520.90567 153.5
[M+CH3COO]- 534.92132 223.4
[M+Na-2H]- 496.88214 153.5
[M]+ 475.90692 185.1
[M]- 475.90802 185.1
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.