CID 43367

8-((2-hydroxypropyl)amino)caffeine

Structural Information

Molecular Formula
C11H17N5O3
SMILES
CC(CNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C11H17N5O3/c1-6(17)5-12-10-13-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h6,17H,5H2,1-4H3,(H,12,13)
InChIKey
TVEWRJQZOLMGPB-UHFFFAOYSA-N
Compound name
8-(2-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13315 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14043 160.4
[M+Na]+ 290.12237 173.4
[M-H]- 266.12587 160.6
[M+NH4]+ 285.16697 174.7
[M+K]+ 306.09631 169.5
[M+H-H2O]+ 250.13041 152.7
[M+HCOO]- 312.13135 180.3
[M+CH3COO]- 326.14700 201.2
[M+Na-2H]- 288.10782 163.4
[M]+ 267.13260 166.1
[M]- 267.13370 166.1
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.