CID 3113043

317844-60-3

Structural Information

Molecular Formula
C20H23ClN4O4S
SMILES
CCCCCOC(=O)CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C20H23ClN4O4S/c1-3-4-5-10-29-15(26)12-30-20-22-17-16(18(27)23-19(28)24(17)2)25(20)11-13-6-8-14(21)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,23,27,28)
InChIKey
ORHINHMYBITJNE-UHFFFAOYSA-N
Compound name
pentyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

450.11285 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12013 203.5
[M+Na]+ 473.10207 215.2
[M-H]- 449.10557 206.0
[M+NH4]+ 468.14667 211.6
[M+K]+ 489.07601 207.1
[M+H-H2O]+ 433.11011 194.9
[M+HCOO]- 495.11105 211.7
[M+CH3COO]- 509.12670 226.0
[M+Na-2H]- 471.08752 201.2
[M]+ 450.11230 215.1
[M]- 450.11340 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.