CID 1081311

476480-17-8

Structural Information

Molecular Formula
C18H16N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=S)N2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C18H16N4O2S/c1-20-15-14(16(23)21(2)18(20)24)22(17(25)19-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,25)
InChIKey
FBSIQMDGALGDKI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-sulfanylidene-9H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10668 183.7
[M+Na]+ 375.08862 201.4
[M+NH4]+ 370.13322 190.6
[M+K]+ 391.06256 192.9
[M-H]- 351.09212 186.5
[M+Na-2H]- 373.07407 189.8
[M]+ 352.09885 187.6
[M]- 352.09995 187.6
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.