CID 218764

Brn 1690530

Structural Information

Molecular Formula
C15H19ClN2O4S2
SMILES
CC1=CC(=NC2=C1C=C(C=C2)Cl)OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H19ClN2O4S2/c1-11-9-15(18-14-4-3-12(16)10-13(11)14)22-7-2-5-17-6-8-23-24(19,20)21/h3-4,9-10,17H,2,5-8H2,1H3,(H,19,20,21)
InChIKey
UIYBGSIWFJRRAZ-UHFFFAOYSA-N
Compound name
6-chloro-4-methyl-2-[3-(2-sulfosulfanylethylamino)propoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0475 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05478 181.7
[M+Na]+ 413.03672 189.5
[M-H]- 389.04022 183.0
[M+NH4]+ 408.08132 193.7
[M+K]+ 429.01066 182.3
[M+H-H2O]+ 373.04476 175.9
[M+HCOO]- 435.04570 186.8
[M+CH3COO]- 449.06135 214.1
[M+Na-2H]- 411.02217 185.3
[M]+ 390.04695 190.1
[M]- 390.04805 190.1
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.