CID 41790

8-((3-aminopropyl)thio)caffeine hydrochloride

Structural Information

Molecular Formula
C11H17N5O2S
SMILES
CN1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C11H17N5O2S/c1-14-7-8(13-10(14)19-6-4-5-12)15(2)11(18)16(3)9(7)17/h4-6,12H2,1-3H3
InChIKey
NYTLVBXAVSJPEB-UHFFFAOYSA-N
Compound name
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1103 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11758 163.9
[M+Na]+ 306.09952 178.1
[M-H]- 282.10302 164.8
[M+NH4]+ 301.14412 178.9
[M+K]+ 322.07346 172.5
[M+H-H2O]+ 266.10756 156.7
[M+HCOO]- 328.10850 180.5
[M+CH3COO]- 342.12415 203.4
[M+Na-2H]- 304.08497 164.3
[M]+ 283.10975 171.8
[M]- 283.11085 171.8
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.