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]+ 356.12096 179.4
[M+Na]+ 378.10290 191.5
[M-H]- 354.10640 181.3
[M+NH4]+ 373.14750 192.3
[M+K]+ 394.07684 185.7
[M+H-H2O]+ 338.11094 172.3
[M+HCOO]- 400.11188 189.8
[M+CH3COO]- 414.12753 217.5
[M+Na-2H]- 376.08835 177.2
[M]+ 355.11313 189.5
[M]- 355.11423 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.