CID 24846492

96313-22-3

Structural Information

Molecular Formula
C13H21N5OS
SMILES
CCN(CC)CCN1C=NC2=C1C(=S)N(C(=O)N2C)C
InChI
InChI=1S/C13H21N5OS/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(20)16(4)13(19)15(11)3/h9H,5-8H2,1-4H3
InChIKey
HBICQMDRINZBDQ-UHFFFAOYSA-N
Compound name
7-[2-(diethylamino)ethyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.14667 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.15395 168.4
[M+Na]+ 318.13589 181.2
[M-H]- 294.13939 170.6
[M+NH4]+ 313.18049 183.7
[M+K]+ 334.10983 176.4
[M+H-H2O]+ 278.14393 160.4
[M+HCOO]- 340.14487 185.2
[M+CH3COO]- 354.16052 209.7
[M+Na-2H]- 316.12134 168.9
[M]+ 295.14612 177.5
[M]- 295.14722 177.5
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.