CID 218779

Brn 1601199

Structural Information

Molecular Formula
C17H24N2O5S2
SMILES
COC1=CC(=NC2=CC=CC=C21)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C17H24N2O5S2/c1-23-16-13-17(19-15-8-4-3-7-14(15)16)24-11-6-2-5-9-18-10-12-25-26(20,21)22/h3-4,7-8,13,18H,2,5-6,9-12H2,1H3,(H,20,21,22)
InChIKey
WKNBBIOMXMDXFA-UHFFFAOYSA-N
Compound name
4-methoxy-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.11267 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11995 188.0
[M+Na]+ 423.10189 193.2
[M-H]- 399.10539 188.1
[M+NH4]+ 418.14649 198.1
[M+K]+ 439.07583 187.3
[M+H-H2O]+ 383.10993 180.2
[M+HCOO]- 445.11087 197.0
[M+CH3COO]- 459.12652 217.3
[M+Na-2H]- 421.08734 192.0
[M]+ 400.11212 196.0
[M]- 400.11322 196.0
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.