CID 1081299

7-(4-chlorobenzyl)-1,3-dimethyl-8-[(2-methyl-2-propenyl)sulfanyl]-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H19ClN4O2S
SMILES
CC(=C)CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H19ClN4O2S/c1-11(2)10-26-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)9-12-5-7-13(19)8-6-12/h5-8H,1,9-10H2,2-4H3
InChIKey
VXQIWAGDPJQVEW-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

390.09174 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.09902 193.3
[M+Na]+ 413.08096 209.9
[M+NH4]+ 408.12556 199.3
[M+K]+ 429.05490 201.5
[M-H]- 389.08446 195.1
[M+Na-2H]- 411.06641 198.2
[M]+ 390.09119 197.0
[M]- 390.09229 197.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.