CID 218768

Brn 1502437

Structural Information

Molecular Formula
C15H20N2O5S2
SMILES
COC1=CC(=NC2=CC=CC=C21)OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H20N2O5S2/c1-21-14-11-15(17-13-6-3-2-5-12(13)14)22-9-4-7-16-8-10-23-24(18,19)20/h2-3,5-6,11,16H,4,7-10H2,1H3,(H,18,19,20)
InChIKey
HUDJILALRMSBJY-UHFFFAOYSA-N
Compound name
4-methoxy-2-[3-(2-sulfosulfanylethylamino)propoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08136 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08864 180.0
[M+Na]+ 395.07058 186.1
[M-H]- 371.07408 180.5
[M+NH4]+ 390.11518 191.3
[M+K]+ 411.04452 180.6
[M+H-H2O]+ 355.07862 172.5
[M+HCOO]- 417.07956 189.6
[M+CH3COO]- 431.09521 211.5
[M+Na-2H]- 393.05603 184.8
[M]+ 372.08081 187.3
[M]- 372.08191 187.3
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.