CID 24715135

842130-48-7

Structural Information

Molecular Formula

C₇H₈ClNO₂S

SMILES

CCOC(=O)C1=CSC(=N1)CCl

InChI

InChI=1S/C7H8ClNO2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3H2,1H3

InChIKey

JFAHIGKQDWEJJP-UHFFFAOYSA-N

Compound name

ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 204.99643 Da
Monoisotopic Mass: 1.9
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]+	206.003706	140.1
[M+Na]+	227.985648	150.2
[M-H]-	203.989154	143.2
[M+NH4]+	223.030253	161.3
[M+K]+	243.959588	147.2
[M+H-H2O]+	187.993690	135.2
[M+HCOO]-	249.994631	154.6
[M+CH3COO]-	264.010281	180.1
[M+Na-2H]-	225.971096	141.2
[M]+	204.99588142	146.3
[M]-	204.99697858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe