CID 4123174

3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione

Structural Information

Molecular Formula
C14H18N4O3S
SMILES
CC(C(=O)C)SC1=NC2=C(N1CC(=C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H18N4O3S/c1-7(2)6-18-10-11(17(5)13(21)16-12(10)20)15-14(18)22-9(4)8(3)19/h9H,1,6H2,2-5H3,(H,16,20,21)
InChIKey
WWDBCBOCHNZIHQ-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.10995 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11723 172.5
[M+Na]+ 345.09917 184.2
[M-H]- 321.10267 172.2
[M+NH4]+ 340.14377 185.0
[M+K]+ 361.07311 178.8
[M+H-H2O]+ 305.10721 165.7
[M+HCOO]- 367.10815 183.8
[M+CH3COO]- 381.12380 207.4
[M+Na-2H]- 343.08462 169.6
[M]+ 322.10940 179.3
[M]- 322.11050 179.3
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.