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 160.1
[M+Na]+ 287.12270 173.6
[M-H]- 263.12620 162.6
[M+NH4]+ 282.16730 175.4
[M+K]+ 303.09664 169.8
[M+H-H2O]+ 247.13074 151.8
[M+HCOO]- 309.13168 183.5
[M+CH3COO]- 323.14733 207.4
[M+Na-2H]- 285.10815 163.5
[M]+ 264.13293 165.7
[M]- 264.13403 165.7
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.