CID 1081549

799252-85-0

Structural Information

Molecular Formula
C21H20N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC4=CC=CC=C43)CC=C
InChI
InChI=1S/C21H20N4O2S/c1-4-12-25-17-18(23(2)21(27)24(3)19(17)26)22-20(25)28-13-15-10-7-9-14-8-5-6-11-16(14)15/h4-11H,1,12-13H2,2-3H3
InChIKey
KWPMYYJFQFFWGS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1307 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13798 196.5
[M+Na]+ 415.11992 210.9
[M-H]- 391.12342 201.6
[M+NH4]+ 410.16452 208.0
[M+K]+ 431.09386 202.0
[M+H-H2O]+ 375.12796 187.2
[M+HCOO]- 437.12890 210.7
[M+CH3COO]- 451.14455 207.0
[M+Na-2H]- 413.10537 196.8
[M]+ 392.13015 205.4
[M]- 392.13125 205.4
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.