CID 3120057

332033-61-1

Structural Information

Molecular Formula
C16H23ClN4O2S
SMILES
CCCCCCN1C2=C(N=C1SCC=C(C)Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H23ClN4O2S/c1-4-5-6-7-9-21-12-13(20(3)15(23)19-14(12)22)18-16(21)24-10-8-11(2)17/h8H,4-7,9-10H2,1-3H3,(H,19,22,23)
InChIKey
VVZIFOJFTFTQDZ-UHFFFAOYSA-N
Compound name
8-(3-chlorobut-2-enylsulfanyl)-7-hexyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12302 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13030 185.2
[M+Na]+ 393.11224 197.2
[M-H]- 369.11574 184.2
[M+NH4]+ 388.15684 197.1
[M+K]+ 409.08618 189.0
[M+H-H2O]+ 353.12028 178.0
[M+HCOO]- 415.12122 192.9
[M+CH3COO]- 429.13687 212.9
[M+Na-2H]- 391.09769 182.5
[M]+ 370.12247 194.6
[M]- 370.12357 194.6
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.