CID 5746337

7-theophyllineacetamide, oxime, hydrochloride

Structural Information

Molecular Formula
C9H12N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C/C(=N/O)/N
InChI
InChI=1S/C9H12N6O3/c1-13-7-6(8(16)14(2)9(13)17)15(4-11-7)3-5(10)12-18/h4,18H,3H2,1-2H3,(H2,10,12)
InChIKey
JSGKUNQWGYLLLG-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09709 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10437 153.3
[M+Na]+ 275.08631 164.4
[M+NH4]+ 270.13091 157.2
[M+K]+ 291.06025 163.3
[M-H]- 251.08981 151.9
[M+Na-2H]- 273.07176 156.2
[M]+ 252.09654 153.9
[M]- 252.09764 153.9
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.