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]+ 343.07808 172.6
[M+Na]+ 365.06002 179.0
[M-H]- 341.06352 173.1
[M+NH4]+ 360.10462 185.1
[M+K]+ 381.03396 172.9
[M+H-H2O]+ 325.06806 165.5
[M+HCOO]- 387.06900 182.6
[M+CH3COO]- 401.08465 205.2
[M+Na-2H]- 363.04547 178.1
[M]+ 342.07025 178.0
[M]- 342.07135 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.