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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.12001 158.3
[M+Na]+ 289.10195 170.7
[M-H]- 265.10545 159.3
[M+NH4]+ 284.14655 172.4
[M+K]+ 305.07589 167.0
[M+H-H2O]+ 249.10999 150.0
[M+HCOO]- 311.11093 180.8
[M+CH3COO]- 325.12658 202.5
[M+Na-2H]- 287.08740 162.7
[M]+ 266.11218 162.6
[M]- 266.11328 162.6
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

No patent data available for this compound.