CID 3075376

178452-78-3

Structural Information

Molecular Formula
C15H20N4O4S
SMILES
CCCCOC(=O)CN1C(=O)C2=C(N=C3N2CCCS3)N(C1=O)C
InChI
InChI=1S/C15H20N4O4S/c1-3-4-7-23-10(20)9-19-13(21)11-12(17(2)15(19)22)16-14-18(11)6-5-8-24-14/h3-9H2,1-2H3
InChIKey
MYAVMWGHVBUPLW-UHFFFAOYSA-N
Compound name
butyl 2-(1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[8,7-b][1,3]thiazin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1205 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12778 180.3
[M+Na]+ 375.10972 191.4
[M-H]- 351.11322 181.1
[M+NH4]+ 370.15432 193.0
[M+K]+ 391.08366 186.7
[M+H-H2O]+ 335.11776 172.5
[M+HCOO]- 397.11870 191.8
[M+CH3COO]- 411.13435 211.7
[M+Na-2H]- 373.09517 180.6
[M]+ 352.11995 188.5
[M]- 352.12105 188.5
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.