CID 390610

Chembl36582

Structural Information

Molecular Formula
C13H24N4S2
SMILES
CN(C)C1=CC(=NC(=C1)CNCCS)CNCCS
InChI
InChI=1S/C13H24N4S2/c1-17(2)13-7-11(9-14-3-5-18)16-12(8-13)10-15-4-6-19/h7-8,14-15,18-19H,3-6,9-10H2,1-2H3
InChIKey
TUYHUGKWBUELEV-UHFFFAOYSA-N
Compound name
2-[[4-(dimethylamino)-6-[(2-sulfanylethylamino)methyl]pyridin-2-yl]methylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

300.14423 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15151 165.4
[M+Na]+ 323.13345 170.4
[M-H]- 299.13695 167.9
[M+NH4]+ 318.17805 179.9
[M+K]+ 339.10739 165.3
[M+H-H2O]+ 283.14149 156.6
[M+HCOO]- 345.14243 179.1
[M+CH3COO]- 359.15808 214.4
[M+Na-2H]- 321.11890 166.0
[M]+ 300.14368 169.4
[M]- 300.14478 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.