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]+ 311.15364 171.8
[M+Na]+ 333.13558 183.7
[M-H]- 309.13908 171.4
[M+NH4]+ 328.18018 185.3
[M+K]+ 349.10952 178.3
[M+H-H2O]+ 293.14362 164.8
[M+HCOO]- 355.14456 183.7
[M+CH3COO]- 369.16021 205.9
[M+Na-2H]- 331.12103 169.6
[M]+ 310.14581 179.3
[M]- 310.14691 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.