CID 218784

Brn 1660166

Structural Information

Molecular Formula
C16H22N2O4S2
SMILES
C1=CC=C2C(=C1)C=CN=C2OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C16H22N2O4S2/c19-24(20,21)23-13-11-17-9-4-1-5-12-22-16-15-7-3-2-6-14(15)8-10-18-16/h2-3,6-8,10,17H,1,4-5,9,11-13H2,(H,19,20,21)
InChIKey
HCCCKSXKQMGUDF-UHFFFAOYSA-N
Compound name
1-[5-(2-sulfosulfanylethylamino)pentoxy]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.1021 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10938 180.7
[M+Na]+ 393.09132 186.1
[M-H]- 369.09482 180.8
[M+NH4]+ 388.13592 192.0
[M+K]+ 409.06526 179.7
[M+H-H2O]+ 353.09936 173.1
[M+HCOO]- 415.10030 190.0
[M+CH3COO]- 429.11595 211.0
[M+Na-2H]- 391.07677 185.4
[M]+ 370.10155 186.7
[M]- 370.10265 186.7
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.