CID 3042384

Theophylline, 7-(3-(aminooxy)propyl)-, monohydrochloride

Structural Information

Molecular Formula
C10H15N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCON
InChI
InChI=1S/C10H15N5O3/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)4-3-5-18-11/h6H,3-5,11H2,1-2H3
InChIKey
CRJWCCXGQFPYLL-UHFFFAOYSA-N
Compound name
7-(3-aminooxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1175 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12478 155.1
[M+Na]+ 276.10672 168.3
[M-H]- 252.11022 155.7
[M+NH4]+ 271.15132 170.2
[M+K]+ 292.08066 164.6
[M+H-H2O]+ 236.11476 146.8
[M+HCOO]- 298.11570 177.2
[M+CH3COO]- 312.13135 197.7
[M+Na-2H]- 274.09217 159.9
[M]+ 253.11695 161.4
[M]- 253.11805 161.4
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.