CID 218758

41287-17-6

Structural Information

Molecular Formula
C17H29BrN2O4S2
SMILES
C1=CC(=NC=C1Br)OCCCCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C17H29BrN2O4S2/c18-16-9-10-17(20-15-16)24-13-8-6-4-2-1-3-5-7-11-19-12-14-25-26(21,22)23/h9-10,15,19H,1-8,11-14H2,(H,21,22,23)
InChIKey
VMPGAQLGAMYZMS-UHFFFAOYSA-N
Compound name
5-bromo-2-[10-(2-sulfosulfanylethylamino)decoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.0752 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08248 181.2
[M+Na]+ 491.06442 188.2
[M-H]- 467.06792 182.7
[M+NH4]+ 486.10902 192.0
[M+K]+ 507.03836 172.5
[M+H-H2O]+ 451.07246 178.6
[M+HCOO]- 513.07340 188.7
[M+CH3COO]- 527.08905 223.5
[M+Na-2H]- 489.04987 184.4
[M]+ 468.07465 206.1
[M]- 468.07575 206.1
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.