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

4
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 153.9
[M+Na]+ 275.08631 166.7
[M-H]- 251.08981 155.0
[M+NH4]+ 270.13091 168.6
[M+K]+ 291.06025 163.2
[M+H-H2O]+ 235.09435 145.7
[M+HCOO]- 297.09529 176.7
[M+CH3COO]- 311.11094 199.5
[M+Na-2H]- 273.07176 158.7
[M]+ 252.09654 157.8
[M]- 252.09764 157.8
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

patents stripe