CID 218772

Brn 1659528

Structural Information

Molecular Formula
C16H22N2O4S2
SMILES
CC1=CC(=NC2=CC=CC=C12)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C16H22N2O4S2/c1-13-12-16(18-15-7-3-2-6-14(13)15)22-10-5-4-8-17-9-11-23-24(19,20)21/h2-3,6-7,12,17H,4-5,8-11H2,1H3,(H,19,20,21)
InChIKey
CZSWOHZGKULBMJ-UHFFFAOYSA-N
Compound name
4-methyl-2-[4-(2-sulfosulfanylethylamino)butoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1021 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10938 182.6
[M+Na]+ 393.09132 192.0
[M+NH4]+ 388.13592 188.5
[M+K]+ 409.06526 182.5
[M-H]- 369.09482 182.9
[M+Na-2H]- 391.07677 185.9
[M]+ 370.10155 184.8
[M]- 370.10265 184.8
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.