CID 6475110

Chembl333128

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄OS

SMILES

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

InChI

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

InChIKey

ATRVJRPEWVFALJ-ONEGZZNKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 272.04987 Da
Monoisotopic Mass: 1.4
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	158.6
[M+Na]+	295.03909	167.0
[M-H]-	271.04259	160.8
[M+NH4]+	290.08369	173.8
[M+K]+	311.01303	162.3
[M+H-H2O]+	255.04713	151.4
[M+HCOO]-	317.04807	171.8
[M+CH3COO]-	331.06372	201.8
[M+Na-2H]-	293.02454	159.4
[M]+	272.04932	162.5
[M]-	272.05042	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe