CID 3078954

1,3-bis(4-aminopyrimidinyl-2-thio)propane

Structural Information

Molecular Formula
C11H14N6S2
SMILES
C1=CN=C(N=C1N)SCCCSC2=NC=CC(=N2)N
InChI
InChI=1S/C11H14N6S2/c12-8-2-4-14-10(16-8)18-6-1-7-19-11-15-5-3-9(13)17-11/h2-5H,1,6-7H2,(H2,12,14,16)(H2,13,15,17)
InChIKey
VKOJMFASCCFCKW-UHFFFAOYSA-N
Compound name
2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.07214 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07942 158.2
[M+Na]+ 317.06136 167.5
[M-H]- 293.06486 158.6
[M+NH4]+ 312.10596 168.3
[M+K]+ 333.03530 159.1
[M+H-H2O]+ 277.06940 149.5
[M+HCOO]- 339.07034 168.7
[M+CH3COO]- 353.08599 167.7
[M+Na-2H]- 315.04681 161.2
[M]+ 294.07159 158.4
[M]- 294.07269 158.4
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.