CID 9642875

478253-35-9

Structural Information

Molecular Formula
C14H13ClN6O2
SMILES
CN1C2=C(N=C1N/N=C/C3=CC=CC=C3Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H13ClN6O2/c1-20-10-11(21(2)14(23)18-12(10)22)17-13(20)19-16-7-8-5-3-4-6-9(8)15/h3-7H,1-2H3,(H,17,19)(H,18,22,23)/b16-7+
InChIKey
NVDOLCHOPHTUTR-FRKPEAEDSA-N
Compound name
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.07886 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08614 175.7
[M+Na]+ 355.06808 189.5
[M-H]- 331.07158 180.0
[M+NH4]+ 350.11268 188.0
[M+K]+ 371.04202 181.8
[M+H-H2O]+ 315.07612 166.0
[M+HCOO]- 377.07706 194.6
[M+CH3COO]- 391.09271 187.3
[M+Na-2H]- 353.05353 180.9
[M]+ 332.07831 181.3
[M]- 332.07941 181.3
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.