CID 1084955

478253-11-1

Structural Information

Molecular Formula

C₁₉H₂₂ClN₅O₂

SMILES

CC1=CC=C(C=C1)CNC2=NC3=C(N2C/C=C(\C)/Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H22ClN5O2/c1-12-5-7-14(8-6-12)11-21-18-22-16-15(25(18)10-9-13(2)20)17(26)24(4)19(27)23(16)3/h5-9H,10-11H2,1-4H3,(H,21,22)/b13-9+

InChIKey

SFUACKMNWNWODX-UKTHLTGXSA-N

Compound name

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 387.1462 Da
Monoisotopic Mass: 3.1
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]+	388.153476	194.0
[M+Na]+	410.135418	206.9
[M-H]-	386.138924	197.9
[M+NH4]+	405.180023	204.6
[M+K]+	426.109358	198.8
[M+H-H2O]+	370.143460	184.1
[M+HCOO]-	432.144401	209.1
[M+CH3COO]-	446.160051	224.1
[M+Na-2H]-	408.120866	194.1
[M]+	387.14565142	201.7
[M]-	387.14674858	201.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.