CID 1081550

476481-83-1

Structural Information

Molecular Formula
C20H24N4O2S
SMILES
CC(=C)CSC1=NC2=C(N1CCCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C20H24N4O2S/c1-14(2)13-27-19-21-17-16(18(25)23(4)20(26)22(17)3)24(19)12-8-11-15-9-6-5-7-10-15/h5-7,9-10H,1,8,11-13H2,2-4H3
InChIKey
AYHFFLUTUGLBPS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16928 193.2
[M+Na]+ 407.15122 205.6
[M-H]- 383.15472 197.1
[M+NH4]+ 402.19582 204.0
[M+K]+ 423.12516 197.9
[M+H-H2O]+ 367.15926 184.2
[M+HCOO]- 429.16020 207.1
[M+CH3COO]- 443.17585 221.3
[M+Na-2H]- 405.13667 191.0
[M]+ 384.16145 202.1
[M]- 384.16255 202.1
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.