CID 6338213

7-theophyllinepropionamide, oxime, hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₄N₆O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC/C(=N/O)/N

InChI

InChI=1S/C10H14N6O3/c1-14-8-7(9(17)15(2)10(14)18)16(5-12-8)4-3-6(11)13-19/h5,19H,3-4H2,1-2H3,(H2,11,13)

InChIKey

ASPXRQCUBYNANF-UHFFFAOYSA-N

Compound name

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxypropanimidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.11273 Da
Monoisotopic Mass: -1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.120006	158.3
[M+Na]+	289.101948	170.7
[M-H]-	265.105454	159.3
[M+NH4]+	284.146553	172.4
[M+K]+	305.075888	167.0
[M+H-H2O]+	249.109990	150.0
[M+HCOO]-	311.110931	180.8
[M+CH3COO]-	325.126581	202.5
[M+Na-2H]-	287.087396	162.7
[M]+	266.11218142	162.6
[M]-	266.11327858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.