CID 218777

Brn 1661536

Structural Information

Molecular Formula
C17H24N2O4S2
SMILES
CC1=CC(=NC2=CC=CC=C12)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C17H24N2O4S2/c1-14-13-17(19-16-8-4-3-7-15(14)16)23-11-6-2-5-9-18-10-12-24-25(20,21)22/h3-4,7-8,13,18H,2,5-6,9-12H2,1H3,(H,20,21,22)
InChIKey
HBWWYZMOHJIFTI-UHFFFAOYSA-N
Compound name
4-methyl-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.11774 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12502 185.2
[M+Na]+ 407.10696 190.8
[M-H]- 383.11046 185.4
[M+NH4]+ 402.15156 196.2
[M+K]+ 423.08090 184.3
[M+H-H2O]+ 367.11500 177.6
[M+HCOO]- 429.11594 194.0
[M+CH3COO]- 443.13159 215.1
[M+Na-2H]- 405.09241 188.8
[M]+ 384.11719 191.9
[M]- 384.11829 191.9
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.