CID 32716

8-((2-(diethylamino)ethyl)thio)caffeine hydrochloride

Structural Information

Molecular Formula
C14H23N5O2S
SMILES
CCN(CC)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C14H23N5O2S/c1-6-19(7-2)8-9-22-13-15-11-10(16(13)3)12(20)18(5)14(21)17(11)4/h6-9H2,1-5H3
InChIKey
VBYZUMIOKFVOBT-UHFFFAOYSA-N
Compound name
8-[2-(diethylamino)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.15726 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.16454 176.0
[M+Na]+ 348.14648 188.9
[M-H]- 324.14998 178.4
[M+NH4]+ 343.19108 190.2
[M+K]+ 364.12042 184.4
[M+H-H2O]+ 308.15452 168.0
[M+HCOO]- 370.15546 192.6
[M+CH3COO]- 384.17111 216.0
[M+Na-2H]- 346.13193 175.5
[M]+ 325.15671 187.2
[M]- 325.15781 187.2
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.