CID 9651575

478253-04-2

Structural Information

Molecular Formula
C14H13FN6O2
SMILES
CN1C2=C(N=C1N/N=C/C3=CC=C(C=C3)F)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H13FN6O2/c1-20-10-11(21(2)14(23)18-12(10)22)17-13(20)19-16-7-8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,17,19)(H,18,22,23)/b16-7+
InChIKey
MGJXHNKGBMVNQS-FRKPEAEDSA-N
Compound name
8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1084 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11568 171.3
[M+Na]+ 339.09762 184.6
[M-H]- 315.10112 174.7
[M+NH4]+ 334.14222 183.4
[M+K]+ 355.07156 177.7
[M+H-H2O]+ 299.10566 160.5
[M+HCOO]- 361.10660 194.0
[M+CH3COO]- 375.12225 182.9
[M+Na-2H]- 337.08307 176.6
[M]+ 316.10785 174.0
[M]- 316.10895 174.0
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.