CID 218769

41287-29-0

Structural Information

Molecular Formula
C16H21ClN2O4S2
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)OCCCCCNCCSS(=O)(=O)O)Cl
InChI
InChI=1S/C16H21ClN2O4S2/c17-14-12-16(19-15-7-3-2-6-13(14)15)23-10-5-1-4-8-18-9-11-24-25(20,21)22/h2-3,6-7,12,18H,1,4-5,8-11H2,(H,20,21,22)
InChIKey
HGBYUSPXUFKKJJ-UHFFFAOYSA-N
Compound name
4-chloro-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.06314 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07042 185.3
[M+Na]+ 427.05236 191.9
[M-H]- 403.05586 186.0
[M+NH4]+ 422.09696 196.5
[M+K]+ 443.02630 184.4
[M+H-H2O]+ 387.06040 179.1
[M+HCOO]- 449.06134 190.1
[M+CH3COO]- 463.07699 215.7
[M+Na-2H]- 425.03781 189.2
[M]+ 404.06259 193.6
[M]- 404.06369 193.6
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.