CID 218771

41287-31-4

Structural Information

Molecular Formula
C16H22N2O4S2
SMILES
CC1=CC2=C(C=C1)N=C(C=C2C)OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C16H22N2O4S2/c1-12-4-5-15-14(10-12)13(2)11-16(18-15)22-8-3-6-17-7-9-23-24(19,20)21/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,19,20,21)
InChIKey
BSUIFZACDFHAMH-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-[3-(2-sulfosulfanylethylamino)propoxy]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 181.5
[M+Na]+ 393.09132 188.3
[M-H]- 369.09482 182.2
[M+NH4]+ 388.13592 193.3
[M+K]+ 409.06526 182.0
[M+H-H2O]+ 353.09936 174.3
[M+HCOO]- 415.10030 190.5
[M+CH3COO]- 429.11595 213.5
[M+Na-2H]- 391.07677 184.8
[M]+ 370.10155 188.3
[M]- 370.10265 188.3
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.