CID 3007369

Chembl116914

Structural Information

Molecular Formula
C11H17N5S2
SMILES
CCCCCCN1C2=C(C(=S)N=C(N2)N)NC1=S
InChI
InChI=1S/C11H17N5S2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKey
MNEGZUAAMQJKBN-UHFFFAOYSA-N
Compound name
2-amino-9-hexyl-3,7-dihydropurine-6,8-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.09253 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09981 159.2
[M+Na]+ 306.08175 171.7
[M-H]- 282.08525 156.4
[M+NH4]+ 301.12635 172.9
[M+K]+ 322.05569 162.1
[M+H-H2O]+ 266.08979 153.3
[M+HCOO]- 328.09073 167.2
[M+CH3COO]- 342.10638 169.2
[M+Na-2H]- 304.06720 158.5
[M]+ 283.09198 161.0
[M]- 283.09308 161.0
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.