CID 3120051

Akos000717703

Structural Information

Molecular Formula
C16H24N4O4S
SMILES
CCCCCCN1C2=C(N=C1SCC(=O)OCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H24N4O4S/c1-4-6-7-8-9-20-12-13(19(3)15(23)18-14(12)22)17-16(20)25-10-11(21)24-5-2/h4-10H2,1-3H3,(H,18,22,23)
InChIKey
RSKLVBWZDNBPCU-UHFFFAOYSA-N
Compound name
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.15182 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15910 185.8
[M+Na]+ 391.14104 196.7
[M-H]- 367.14454 184.8
[M+NH4]+ 386.18564 196.6
[M+K]+ 407.11498 191.0
[M+H-H2O]+ 351.14908 178.0
[M+HCOO]- 413.15002 198.5
[M+CH3COO]- 427.16567 213.6
[M+Na-2H]- 389.12649 184.0
[M]+ 368.15127 196.3
[M]- 368.15237 196.3
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.