CID 129318724

1-(3-hydroxypropyl)-3-methyl-7-propylxanthine

Structural Information

Molecular Formula
C12H18N4O3
SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCO
InChI
InChI=1S/C12H18N4O3/c1-3-5-15-8-13-10-9(15)11(18)16(6-4-7-17)12(19)14(10)2/h8,17H,3-7H2,1-2H3
InChIKey
FSJMWIBXGCDLPP-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.13788 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.145156 160.3
[M+Na]+ 289.127098 173.2
[M-H]- 265.130604 159.7
[M+NH4]+ 284.171703 174.8
[M+K]+ 305.101038 168.5
[M+H-H2O]+ 249.135140 152.2
[M+HCOO]- 311.136081 179.9
[M+CH3COO]- 325.151731 196.7
[M+Na-2H]- 287.112546 164.0
[M]+ 266.13733142 167.2
[M]- 266.13842858 167.2
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.