CID 979702

1,3-dimethyl-8-{[(3-methylphenyl)methyl]sulfanyl}-7-(2-methylprop-2-en-1-yl)-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H22N4O2S
SMILES
CC1=CC(=CC=C1)CSC2=NC3=C(N2CC(=C)C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H22N4O2S/c1-12(2)10-23-15-16(21(4)19(25)22(5)17(15)24)20-18(23)26-11-14-8-6-7-13(3)9-14/h6-9H,1,10-11H2,2-5H3
InChIKey
PENHFUCOMFFTKH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.14636 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15364 189.1
[M+Na]+ 393.13558 202.8
[M-H]- 369.13908 193.5
[M+NH4]+ 388.18018 200.7
[M+K]+ 409.10952 195.2
[M+H-H2O]+ 353.14362 180.5
[M+HCOO]- 415.14456 203.2
[M+CH3COO]- 429.16021 219.7
[M+Na-2H]- 391.12103 186.6
[M]+ 370.14581 198.0
[M]- 370.14691 198.0
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.