CID 100144

Brn 1186028

Structural Information

Molecular Formula
C22H22ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC(C3=CC=CC=C3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H22ClN5O2/c1-26-20-19(21(29)27(2)22(26)30)28(14-25-20)12-11-24-18(15-7-4-3-5-8-15)16-9-6-10-17(23)13-16/h3-10,13-14,18,24H,11-12H2,1-2H3
InChIKey
QQBPMNIYGSXMML-UHFFFAOYSA-N
Compound name
7-[2-[[(3-chlorophenyl)-phenylmethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15348 202.0
[M+Na]+ 446.13542 213.4
[M-H]- 422.13892 208.5
[M+NH4]+ 441.18002 210.0
[M+K]+ 462.10936 204.8
[M+H-H2O]+ 406.14346 190.0
[M+HCOO]- 468.14440 217.0
[M+CH3COO]- 482.16005 211.2
[M+Na-2H]- 444.12087 203.6
[M]+ 423.14565 208.5
[M]- 423.14675 208.5
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.