CID 99619

7-(2-aminoethyl)theophylline

Structural Information

Molecular Formula
C9H13N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN
InChI
InChI=1S/C9H13N5O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4,10H2,1-2H3
InChIKey
XUTQHTZFMFGXDJ-UHFFFAOYSA-N
Compound name
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

223.10692 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 148.2
[M+Na]+ 246.09614 162.2
[M-H]- 222.09964 149.0
[M+NH4]+ 241.14074 164.6
[M+K]+ 262.07008 158.0
[M+H-H2O]+ 206.10418 140.2
[M+HCOO]- 268.10512 170.5
[M+CH3COO]- 282.12077 192.5
[M+Na-2H]- 244.08159 153.3
[M]+ 223.10637 152.8
[M]- 223.10747 152.8
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.