CID 6475112

Chembl125866

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄OS

SMILES

CCNC(=O)/C=C/CSC1=NC(=CC(=N1)Cl)N

InChI

InChI=1S/C10H13ClN4OS/c1-2-13-9(16)4-3-5-17-10-14-7(11)6-8(12)15-10/h3-4,6H,2,5H2,1H3,(H,13,16)(H2,12,14,15)/b4-3+

InChIKey

OXAMUOPONHOTQY-ONEGZZNKSA-N

Compound name

(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethylbut-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 272.04987 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]+	273.05715	158.5
[M+Na]+	295.03909	166.6
[M-H]-	271.04259	159.1
[M+NH4]+	290.08369	173.0
[M+K]+	311.01303	160.5
[M+H-H2O]+	255.04713	151.4
[M+HCOO]-	317.04807	171.1
[M+CH3COO]-	331.06372	198.5
[M+Na-2H]-	293.02454	159.8
[M]+	272.04932	161.0
[M]-	272.05042	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe