CID 3531613

2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-n-(1-phenylethyl)acetamide

Structural Information

Molecular Formula

C₁₄H₁₇N₅OS

SMILES

CC(C1=CC=CC=C1)NC(=O)CSC2=NC(=CC(=N2)N)N

InChI

InChI=1S/C14H17N5OS/c1-9(10-5-3-2-4-6-10)17-13(20)8-21-14-18-11(15)7-12(16)19-14/h2-7,9H,8H2,1H3,(H,17,20)(H4,15,16,18,19)

InChIKey

BWOHLPYAODEJQX-UHFFFAOYSA-N

Compound name

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.1154 Da
Monoisotopic Mass: 1.6
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]+	304.122676	168.2
[M+Na]+	326.104618	174.0
[M-H]-	302.108124	171.3
[M+NH4]+	321.149223	179.4
[M+K]+	342.078558	168.6
[M+H-H2O]+	286.112660	158.9
[M+HCOO]-	348.113601	184.9
[M+CH3COO]-	362.129251	209.7
[M+Na-2H]-	324.090066	169.9
[M]+	303.11485142	166.5
[M]-	303.11594858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.