CID 218780

Brn 1662154

Structural Information

Molecular Formula
C18H26N2O4S2
SMILES
CC1=CC(=NC2=CC=CC=C12)OCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C18H26N2O4S2/c1-15-14-18(20-17-9-5-4-8-16(15)17)24-12-7-3-2-6-10-19-11-13-25-26(21,22)23/h4-5,8-9,14,19H,2-3,6-7,10-13H2,1H3,(H,21,22,23)
InChIKey
XXUJCIFAKQDYHT-UHFFFAOYSA-N
Compound name
4-methyl-2-[6-(2-sulfosulfanylethylamino)hexoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1334 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14068 189.2
[M+Na]+ 421.12262 194.4
[M-H]- 397.12612 189.2
[M+NH4]+ 416.16722 199.6
[M+K]+ 437.09656 187.6
[M+H-H2O]+ 381.13066 181.4
[M+HCOO]- 443.13160 197.7
[M+CH3COO]- 457.14725 218.0
[M+Na-2H]- 419.10807 192.4
[M]+ 398.13285 196.2
[M]- 398.13395 196.2
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.