CID 462257

Chembl149378

Structural Information

Molecular Formula
C15H28N4S2
SMILES
CN(C)C1=CC(=NC(=C1)CNCCCS)CNCCCS
InChI
InChI=1S/C15H28N4S2/c1-19(2)15-9-13(11-16-5-3-7-20)18-14(10-15)12-17-6-4-8-21/h9-10,16-17,20-21H,3-8,11-12H2,1-2H3
InChIKey
LXQHPHHQPHWRIX-UHFFFAOYSA-N
Compound name
3-[[4-(dimethylamino)-6-[(3-sulfanylpropylamino)methyl]pyridin-2-yl]methylamino]propane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.17554 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18282 173.4
[M+Na]+ 351.16476 177.5
[M-H]- 327.16826 175.5
[M+NH4]+ 346.20936 186.8
[M+K]+ 367.13870 172.0
[M+H-H2O]+ 311.17280 164.3
[M+HCOO]- 373.17374 186.5
[M+CH3COO]- 387.18939 220.2
[M+Na-2H]- 349.15021 173.2
[M]+ 328.17499 178.1
[M]- 328.17609 178.1
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.