CID 209365

Theophylline, 7-allyl-8-(1-methylhydrazino)-

Structural Information

Molecular Formula
C11H16N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)N)CC=C
InChI
InChI=1S/C11H16N6O2/c1-5-6-17-7-8(13-10(17)16(4)12)14(2)11(19)15(3)9(7)18/h5H,1,6,12H2,2-4H3
InChIKey
YSHGGEWDDCWGKN-UHFFFAOYSA-N
Compound name
8-[amino(methyl)amino]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13348 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14076 159.2
[M+Na]+ 287.12270 171.2
[M+NH4]+ 282.16730 163.7
[M+K]+ 303.09664 168.9
[M-H]- 263.12620 158.8
[M+Na-2H]- 285.10815 162.3
[M]+ 264.13293 160.3
[M]- 264.13403 160.3
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.