CID 2809722

Oprea1_158205

Structural Information

Molecular Formula

C₂₀H₁₅N₃O₂S

SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3SC(=C4)C5=CC=CC=C5

InChI

InChI=1S/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(26-18)20(23-11-22-15)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23)

InChIKey

XMFKHUJYYBHBPH-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 361.0885 Da
Monoisotopic Mass: 4.6
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]+	362.095776	178.4
[M+Na]+	384.077718	189.7
[M-H]-	360.081224	190.2
[M+NH4]+	379.122323	191.9
[M+K]+	400.051658	185.8
[M+H-H2O]+	344.085760	171.3
[M+HCOO]-	406.086701	196.2
[M+CH3COO]-	420.102351	190.6
[M+Na-2H]-	382.063166	182.5
[M]+	361.08795142	184.6
[M]-	361.08904858	184.6

Literature stripe

literature stripe

Patent stripe

patents stripe