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

0
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 190.2
[M+Na]+ 413.08096 204.8
[M-H]- 389.08446 194.6
[M+NH4]+ 408.12556 201.9
[M+K]+ 429.05490 196.4
[M+H-H2O]+ 373.08900 182.1
[M+HCOO]- 435.08994 200.0
[M+CH3COO]- 449.10559 201.0
[M+Na-2H]- 411.06641 187.8
[M]+ 390.09119 200.7
[M]- 390.09229 200.7
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.