CID 64280771

4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-one

Structural Information

Molecular Formula

C₉H₁₁ClN₂OS

SMILES

CC(=O)/C=C/C1=C(N=C(S1)N(C)C)Cl

InChI

InChI=1S/C9H11ClN2OS/c1-6(13)4-5-7-8(10)11-9(14-7)12(2)3/h4-5H,1-3H3/b5-4+

InChIKey

NAWMJZNEBFPAFY-SNAWJCMRSA-N

Compound name

(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.02806 Da
Monoisotopic Mass: 2.5
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]+	231.035336	149.3
[M+Na]+	253.017278	159.0
[M-H]-	229.020784	153.8
[M+NH4]+	248.061883	170.0
[M+K]+	268.991218	155.5
[M+H-H2O]+	213.025320	143.8
[M+HCOO]-	275.026261	164.4
[M+CH3COO]-	289.041911	192.6
[M+Na-2H]-	251.002726	148.4
[M]+	230.02751142	155.0
[M]-	230.02860858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.