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 183.9
[M+Na]+ 375.08862 199.3
[M-H]- 351.09212 188.3
[M+NH4]+ 370.13322 196.5
[M+K]+ 391.06256 190.2
[M+H-H2O]+ 335.09666 175.7
[M+HCOO]- 397.09760 197.7
[M+CH3COO]- 411.11325 195.1
[M+Na-2H]- 373.07407 185.4
[M]+ 352.09885 190.3
[M]- 352.09995 190.3
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.