CID 3075413

180301-43-3

Structural Information

Molecular Formula
C14H21N5O2S2
SMILES
CCN(CC)C(=S)SCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C14H21N5O2S2/c1-5-18(6-2)14(22)23-8-7-19-9-15-11-10(19)12(20)17(4)13(21)16(11)3/h9H,5-8H2,1-4H3
InChIKey
WDIRJZXAQSLJGW-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.11368 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.120956 179.4
[M+Na]+ 378.102898 191.5
[M-H]- 354.106404 181.3
[M+NH4]+ 373.147503 192.3
[M+K]+ 394.076838 185.7
[M+H-H2O]+ 338.110940 172.3
[M+HCOO]- 400.111881 189.8
[M+CH3COO]- 414.127531 217.5
[M+Na-2H]- 376.088346 177.2
[M]+ 355.11313142 189.5
[M]- 355.11422858 189.5
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.