CID 3152863

476480-01-0

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCCCO)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)26-10-4-9-23)20(2)18(25)21(3)16(14)24/h5-8,23H,4,9-11H2,1-3H3
InChIKey
YPVDZYIDYYBYNL-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.14127 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 189.3
[M+Na]+ 397.13049 202.7
[M-H]- 373.13399 192.4
[M+NH4]+ 392.17509 200.1
[M+K]+ 413.10443 195.3
[M+H-H2O]+ 357.13853 180.9
[M+HCOO]- 419.13947 203.3
[M+CH3COO]- 433.15512 216.4
[M+Na-2H]- 395.11594 188.1
[M]+ 374.14072 198.8
[M]- 374.14182 198.8
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.