CID 5913580

7-benzyl-8-[(2z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

Structural Information

Molecular Formula
C21H19ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C\C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C21H19ClN6O2/c1-26-18-17(19(29)27(2)21(26)30)28(13-15-6-4-3-5-7-15)20(24-18)25-23-12-14-8-10-16(22)11-9-14/h3-12H,13H2,1-2H3,(H,24,25)/b23-12-
InChIKey
ZVADSUILRWKECD-FMCGGJTJSA-N
Compound name
7-benzyl-8-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1258 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.13308 202.9
[M+Na]+ 445.11502 215.8
[M-H]- 421.11852 211.2
[M+NH4]+ 440.15962 211.6
[M+K]+ 461.08896 207.1
[M+H-H2O]+ 405.12306 190.6
[M+HCOO]- 467.12400 221.8
[M+CH3COO]- 481.13965 213.0
[M+Na-2H]- 443.10047 206.3
[M]+ 422.12525 210.4
[M]- 422.12635 210.4
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.