CID 96988

1784-50-5

Structural Information

Molecular Formula
C16H18N8O2S2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C
InChI
InChI=1S/C16H18N8O2S2/c1-21-11-9(13(25)23(3)15(21)27)17-7(19-11)5-6-8-18-10-12(20-8)22(2)16(28)24(4)14(10)26/h5-6H2,1-4H3,(H,17,19)(H,18,20)
InChIKey
VUYGRECUFBNLNE-UHFFFAOYSA-N
Compound name
8-[2-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)ethyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.09943 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10671 206.6
[M+Na]+ 441.08865 222.4
[M+NH4]+ 436.13325 209.9
[M+K]+ 457.06259 216.1
[M-H]- 417.09215 205.9
[M+Na-2H]- 439.07410 207.3
[M]+ 418.09888 209.4
[M]- 418.09998 209.4
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.