CID 218782

Brn 1506033

Structural Information

Molecular Formula
C19H28N2O4S2
SMILES
CCCC1=CC(=NC2=CC=CC=C21)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C19H28N2O4S2/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)25-13-7-3-6-11-20-12-14-26-27(22,23)24/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,22,23,24)
InChIKey
FDCBVWSPDQQNRQ-UHFFFAOYSA-N
Compound name
4-propyl-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.14905 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.15633 193.2
[M+Na]+ 435.13827 197.9
[M-H]- 411.14177 192.9
[M+NH4]+ 430.18287 203.0
[M+K]+ 451.11221 190.9
[M+H-H2O]+ 395.14631 185.2
[M+HCOO]- 457.14725 201.4
[M+CH3COO]- 471.16290 220.9
[M+Na-2H]- 433.12372 195.9
[M]+ 412.14850 200.5
[M]- 412.14960 200.5
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.