CID 3042382

7-beta-aminooxyethyltheophylline hydrochloride

Structural Information

Molecular Formula
C9H13N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCON
InChI
InChI=1S/C9H13N5O3/c1-12-7-6(8(15)13(2)9(12)16)14(5-11-7)3-4-17-10/h5H,3-4,10H2,1-2H3
InChIKey
JOVYEUQASHIMOW-UHFFFAOYSA-N
Compound name
7-(2-aminooxyethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.10184 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 150.6
[M+Na]+ 262.09106 164.3
[M-H]- 238.09456 151.4
[M+NH4]+ 257.13566 166.2
[M+K]+ 278.06500 160.8
[M+H-H2O]+ 222.09910 142.5
[M+HCOO]- 284.10004 173.1
[M+CH3COO]- 298.11569 194.8
[M+Na-2H]- 260.07651 155.9
[M]+ 239.10129 156.6
[M]- 239.10239 156.6
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

patents stripe