CID 218753

Brn 0445362

Structural Information

Molecular Formula
C13H19N3O4S2
SMILES
C1=CC(=NC=C1C#N)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H19N3O4S2/c14-10-12-4-5-13(16-11-12)20-8-3-1-2-6-15-7-9-21-22(17,18)19/h4-5,11,15H,1-3,6-9H2,(H,17,18,19)
InChIKey
DHNRXCVJLHOLKS-UHFFFAOYSA-N
Compound name
5-cyano-2-[5-(2-sulfosulfanylethylamino)pentoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0817 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08898 181.4
[M+Na]+ 368.07092 188.4
[M-H]- 344.07442 181.7
[M+NH4]+ 363.11552 191.6
[M+K]+ 384.04486 184.3
[M+H-H2O]+ 328.07896 167.5
[M+HCOO]- 390.07990 188.7
[M+CH3COO]- 404.09555 215.4
[M+Na-2H]- 366.05637 182.8
[M]+ 345.08115 181.4
[M]- 345.08225 181.4
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.