CID 218783

Brn 1657857

Structural Information

Molecular Formula
C14H18N2O4S2
SMILES
C1=CC=C2C(=C1)C=CN=C2OCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H18N2O4S2/c17-22(18,19)21-11-9-15-7-3-10-20-14-13-5-2-1-4-12(13)6-8-16-14/h1-2,4-6,8,15H,3,7,9-11H2,(H,17,18,19)
InChIKey
PUCADCOCQQBSLL-UHFFFAOYSA-N
Compound name
1-[3-(2-sulfosulfanylethylamino)propoxy]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0708 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.078076 172.6
[M+Na]+ 365.060018 179.0
[M-H]- 341.063524 173.1
[M+NH4]+ 360.104623 185.1
[M+K]+ 381.033958 172.9
[M+H-H2O]+ 325.068060 165.5
[M+HCOO]- 387.069001 182.6
[M+CH3COO]- 401.084651 205.2
[M+Na-2H]- 363.045466 178.1
[M]+ 342.07025142 178.0
[M]- 342.07134858 178.0
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.