CID 218773

41287-33-6

Structural Information

Molecular Formula
C16H22N2O5S2
SMILES
CC1=CC(=NC2=C1C=C(C=C2)OC)OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C16H22N2O5S2/c1-12-10-16(18-15-5-4-13(22-2)11-14(12)15)23-8-3-6-17-7-9-24-25(19,20)21/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,19,20,21)
InChIKey
ODFFJVKYNZZQHO-UHFFFAOYSA-N
Compound name
6-methoxy-4-methyl-2-[3-(2-sulfosulfanylethylamino)propoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.09702 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10430 184.4
[M+Na]+ 409.08624 190.8
[M-H]- 385.08974 185.0
[M+NH4]+ 404.13084 195.3
[M+K]+ 425.06018 185.1
[M+H-H2O]+ 369.09428 176.9
[M+HCOO]- 431.09522 193.6
[M+CH3COO]- 445.11087 215.6
[M+Na-2H]- 407.07169 188.1
[M]+ 386.09647 192.5
[M]- 386.09757 192.5
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.