CID 3075414

7-(3-(n,n-diethyldithiocarbamoyl)propyl)-1,3-dimethylxanthine

Structural Information

Molecular Formula
C15H23N5O2S2
SMILES
CCN(CC)C(=S)SCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C15H23N5O2S2/c1-5-19(6-2)15(23)24-9-7-8-20-10-16-12-11(20)13(21)18(4)14(22)17(12)3/h10H,5-9H2,1-4H3
InChIKey
PYEIRPIDFUYXFW-UHFFFAOYSA-N
Compound name
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1293 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13658 183.4
[M+Na]+ 392.11852 195.1
[M-H]- 368.12202 185.2
[M+NH4]+ 387.16312 195.9
[M+K]+ 408.09246 189.1
[M+H-H2O]+ 352.12656 176.2
[M+HCOO]- 414.12750 193.5
[M+CH3COO]- 428.14315 220.4
[M+Na-2H]- 390.10397 180.9
[M]+ 369.12875 193.9
[M]- 369.12985 193.9
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.