CID 9561307

8-(o-chlorobenzylidene)hydrazinocaffeine

Structural Information

Molecular Formula

C₁₅H₁₅ClN₆O₂

SMILES

CN1C2=C(N=C1N/N=C/C3=CC=CC=C3Cl)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C15H15ClN6O2/c1-20-11-12(21(2)15(24)22(3)13(11)23)18-14(20)19-17-8-9-6-4-5-7-10(9)16/h4-8H,1-3H3,(H,18,19)/b17-8+

InChIKey

TUIDEBOPTMWLGD-CAOOACKPSA-N

Compound name

8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.0945 Da
Monoisotopic Mass: 2.1
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]+	347.101776	181.0
[M+Na]+	369.083718	195.6
[M-H]-	345.087224	186.8
[M+NH4]+	364.128323	193.7
[M+K]+	385.057658	188.6
[M+H-H2O]+	329.091760	171.1
[M+HCOO]-	391.092701	201.0
[M+CH3COO]-	405.108351	219.0
[M+Na-2H]-	367.069166	185.2
[M]+	346.09395142	189.1
[M]-	346.09504858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.