CID 13285555

4,6-pyrimidinediamine, 2,2'-(1,5-pentanediylbis(thio))bis-

Structural Information

Molecular Formula
C13H20N8S2
SMILES
C1=C(N=C(N=C1N)SCCCCCSC2=NC(=CC(=N2)N)N)N
InChI
InChI=1S/C13H20N8S2/c14-8-6-9(15)19-12(18-8)22-4-2-1-3-5-23-13-20-10(16)7-11(17)21-13/h6-7H,1-5H2,(H4,14,15,18,19)(H4,16,17,20,21)
InChIKey
UQJUROFUULACEO-UHFFFAOYSA-N
Compound name
2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.12524 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13252 171.3
[M+Na]+ 375.11446 179.4
[M-H]- 351.11796 170.9
[M+NH4]+ 370.15906 178.3
[M+K]+ 391.08840 169.6
[M+H-H2O]+ 335.12250 162.1
[M+HCOO]- 397.12344 181.6
[M+CH3COO]- 411.13909 220.6
[M+Na-2H]- 373.09991 172.4
[M]+ 352.12469 169.7
[M]- 352.12579 169.7
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.