CID 741848

331751-85-0

Structural Information

Molecular Formula
C14H22N4O2S
SMILES
CC(C)CCSC1=NC2=C(N1C(C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H22N4O2S/c1-8(2)6-7-21-14-15-11-10(18(14)9(3)4)12(19)16-13(20)17(11)5/h8-9H,6-7H2,1-5H3,(H,16,19,20)
InChIKey
PTVKLCVHBBANJI-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-methylbutylsulfanyl)-7-propan-2-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14636 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.153636 171.8
[M+Na]+ 333.135578 183.7
[M-H]- 309.139084 171.4
[M+NH4]+ 328.180183 185.3
[M+K]+ 349.109518 178.3
[M+H-H2O]+ 293.143620 164.8
[M+HCOO]- 355.144561 183.7
[M+CH3COO]- 369.160211 205.9
[M+Na-2H]- 331.121026 169.6
[M]+ 310.14581142 179.3
[M]- 310.14690858 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.