CID 45117615

126534-29-0

Structural Information

Molecular Formula

C₇H₆ClNO₃S

SMILES

CCOC(=O)C(=O)C1=CSC(=N1)Cl

InChI

InChI=1S/C7H6ClNO3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3

InChIKey

LFMWXRYXQFZXJV-UHFFFAOYSA-N

Compound name

ethyl 2-(2-chloro-1,3-thiazol-4-yl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 218.9757 Da
Monoisotopic Mass: 2.3
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]+	219.982976	142.2
[M+Na]+	241.964918	152.1
[M-H]-	217.968424	145.5
[M+NH4]+	237.009523	162.6
[M+K]+	257.938858	149.4
[M+H-H2O]+	201.972960	137.3
[M+HCOO]-	263.973901	156.1
[M+CH3COO]-	277.989551	182.1
[M+Na-2H]-	239.950366	142.4
[M]+	218.97515142	148.6
[M]-	218.97624858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe