CID 49767928

N'-[4-(benzothiophen-2-yl)-6-(2-furyl)pyrimidin-2-yl]ethane-1,2-diamine

Structural Information

Molecular Formula

C₁₈H₁₆N₄OS

SMILES

C1=CC=C2C(=C1)C=C(S2)C3=NC(=NC(=C3)C4=CC=CO4)NCCN

InChI

InChI=1S/C18H16N4OS/c19-7-8-20-18-21-13(15-5-3-9-23-15)11-14(22-18)17-10-12-4-1-2-6-16(12)24-17/h1-6,9-11H,7-8,19H2,(H,20,21,22)

InChIKey

BXNBWLKUJIIOQQ-UHFFFAOYSA-N

Compound name

N'-[4-(1-benzothiophen-2-yl)-6-(furan-2-yl)pyrimidin-2-yl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 336.1045 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]+	337.111776	173.7
[M+Na]+	359.093718	184.4
[M-H]-	335.097224	183.8
[M+NH4]+	354.138323	188.2
[M+K]+	375.067658	179.0
[M+H-H2O]+	319.101760	165.9
[M+HCOO]-	381.102701	194.7
[M+CH3COO]-	395.118351	185.9
[M+Na-2H]-	357.079166	176.8
[M]+	336.10395142	178.3
[M]-	336.10504858	178.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.