CID 100144

110622-81-6

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	424.153476	202.0
[M+Na]+	446.135418	213.4
[M-H]-	422.138924	208.5
[M+NH4]+	441.180023	210.0
[M+K]+	462.109358	204.8
[M+H-H2O]+	406.143460	190.0
[M+HCOO]-	468.144401	217.0
[M+CH3COO]-	482.160051	211.2
[M+Na-2H]-	444.120866	203.6
[M]+	423.14565142	208.5
[M]-	423.14674858	208.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.