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

19
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

literature stripe

Patent stripe

patents stripe