CID 209364

Theophylline, 7-allyl-8-hydrazino-

Structural Information

Molecular Formula
C10H14N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NN)CC=C
InChI
InChI=1S/C10H14N6O2/c1-4-5-16-6-7(12-9(16)13-11)14(2)10(18)15(3)8(6)17/h4H,1,5,11H2,2-3H3,(H,12,13)
InChIKey
OATDFXSNOPGDBZ-UHFFFAOYSA-N
Compound name
8-hydrazinyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.11783 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12511 156.3
[M+Na]+ 273.10705 170.1
[M-H]- 249.11055 157.5
[M+NH4]+ 268.15165 171.5
[M+K]+ 289.08099 165.1
[M+H-H2O]+ 233.11509 148.2
[M+HCOO]- 295.11603 179.5
[M+CH3COO]- 309.13168 201.3
[M+Na-2H]- 271.09250 160.8
[M]+ 250.11728 160.3
[M]- 250.11838 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.