CID 3055680

1h-purine-2,6-dione, 3,7-dihydro-7-(2-(((4-chlorophenyl)phenylmethylene)amino)ethyl)-1,3-dimethyl-

Structural Information

Molecular Formula
C22H20ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN=C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H20ClN5O2/c1-26-20-19(21(29)27(2)22(26)30)28(14-25-20)13-12-24-18(15-6-4-3-5-7-15)16-8-10-17(23)11-9-16/h3-11,14H,12-13H2,1-2H3
InChIKey
CCGLEIPFGOYSCQ-UHFFFAOYSA-N
Compound name
7-[2-[[(4-chlorophenyl)-phenylmethylidene]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.13055 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13783 202.1
[M+Na]+ 444.11977 214.3
[M-H]- 420.12327 209.9
[M+NH4]+ 439.16437 210.8
[M+K]+ 460.09371 205.8
[M+H-H2O]+ 404.12781 189.7
[M+HCOO]- 466.12875 218.7
[M+CH3COO]- 480.14440 212.0
[M+Na-2H]- 442.10522 203.9
[M]+ 421.13000 209.6
[M]- 421.13110 209.6
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.