CID 1081331

476480-82-7

Structural Information

Molecular Formula
C19H18N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SC)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C19H18N4O2S/c1-21-16-15(17(24)22(2)19(21)25)23(18(20-16)26-3)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-10H,11H2,1-3H3
InChIKey
UVOJXHUYRAQGFR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-methylsulfanyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.11505 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12233 188.5
[M+Na]+ 389.10427 203.6
[M-H]- 365.10777 194.0
[M+NH4]+ 384.14887 201.2
[M+K]+ 405.07821 195.7
[M+H-H2O]+ 349.11231 179.6
[M+HCOO]- 411.11325 203.2
[M+CH3COO]- 425.12890 199.8
[M+Na-2H]- 387.08972 189.8
[M]+ 366.11450 197.5
[M]- 366.11560 197.5
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.