CID 16729539

Chembl247369

Structural Information

Molecular Formula

C₁₉H₁₅ClN₄S

SMILES

C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H15ClN4S/c20-16-8-6-15(7-9-16)12-25-19-17-10-23-24(18(17)21-13-22-19)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2

InChIKey

LPXCNAQKWUKNBK-UHFFFAOYSA-N

Compound name

1-benzyl-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 366.0706 Da
Monoisotopic Mass: 4.7
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]+	367.077876	182.8
[M+Na]+	389.059818	195.3
[M-H]-	365.063324	188.9
[M+NH4]+	384.104423	194.2
[M+K]+	405.033758	186.1
[M+H-H2O]+	349.067860	172.4
[M+HCOO]-	411.068801	194.0
[M+CH3COO]-	425.084451	193.3
[M+Na-2H]-	387.045266	185.9
[M]+	366.07005142	189.3
[M]-	366.07114858	189.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.