CID 32718

8-((3-(dimethylamino)propyl)thio)caffeine hydrochloride

Structural Information

Molecular Formula
C13H21N5O2S
SMILES
CN1C2=C(N=C1SCCCN(C)C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C13H21N5O2S/c1-15(2)7-6-8-21-12-14-10-9(16(12)3)11(19)18(5)13(20)17(10)4/h6-8H2,1-5H3
InChIKey
VBKPCADSJGCIHO-UHFFFAOYSA-N
Compound name
8-[3-(dimethylamino)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1416 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14888 171.6
[M+Na]+ 334.13082 185.0
[M-H]- 310.13432 174.3
[M+NH4]+ 329.17542 186.4
[M+K]+ 350.10476 180.8
[M+H-H2O]+ 294.13886 163.9
[M+HCOO]- 356.13980 188.6
[M+CH3COO]- 370.15545 213.1
[M+Na-2H]- 332.11627 171.6
[M]+ 311.14105 182.5
[M]- 311.14215 182.5
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.