CID 218775

Brn 1663218

Structural Information

Molecular Formula
C17H23ClN2O4S2
SMILES
CC1=CC(=NC2=C1C=C(C=C2)Cl)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C17H23ClN2O4S2/c1-13-11-17(20-16-6-5-14(18)12-15(13)16)24-9-4-2-3-7-19-8-10-25-26(21,22)23/h5-6,11-12,19H,2-4,7-10H2,1H3,(H,21,22,23)
InChIKey
HKIZCIYTMMHSCB-UHFFFAOYSA-N
Compound name
6-chloro-4-methyl-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.07877 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.08605 189.8
[M+Na]+ 441.06799 196.7
[M-H]- 417.07149 190.6
[M+NH4]+ 436.11259 200.7
[M+K]+ 457.04193 189.0
[M+H-H2O]+ 401.07603 183.6
[M+HCOO]- 463.07697 194.2
[M+CH3COO]- 477.09262 219.8
[M+Na-2H]- 439.05344 192.6
[M]+ 418.07822 198.8
[M]- 418.07932 198.8
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.