CID 3481736

491615-00-0

Structural Information

Molecular Formula
C14H18N4O4S
SMILES
CC(C(=O)OC)SC1=NC2=C(N1CC(=C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H18N4O4S/c1-7(2)6-18-9-10(17(4)13(21)16-11(9)19)15-14(18)23-8(3)12(20)22-5/h8H,1,6H2,2-5H3,(H,16,19,21)
InChIKey
ATQCVUQVLBFMBK-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1049 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11218 175.6
[M+Na]+ 361.09412 187.0
[M-H]- 337.09762 175.3
[M+NH4]+ 356.13872 187.4
[M+K]+ 377.06806 182.3
[M+H-H2O]+ 321.10216 168.8
[M+HCOO]- 383.10310 187.1
[M+CH3COO]- 397.11875 208.9
[M+Na-2H]- 359.07957 172.9
[M]+ 338.10435 183.7
[M]- 338.10545 183.7
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.