CID 1235240

72850-52-3

Structural Information

Molecular Formula

C₇H₅ClF₃NO₂S

SMILES

CCOC(=O)C1=C(N=C(S1)Cl)C(F)(F)F

InChI

InChI=1S/C7H5ClF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3

InChIKey

RLZUPBSTNNZDDH-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 258.96817 Da
Monoisotopic Mass: 3.4
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]+	259.97545	145.1
[M+Na]+	281.95739	156.4
[M-H]-	257.96089	144.6
[M+NH4]+	277.00199	164.3
[M+K]+	297.93133	152.5
[M+H-H2O]+	241.96543	138.1
[M+HCOO]-	303.96637	154.9
[M+CH3COO]-	317.98202	189.1
[M+Na-2H]-	279.94284	145.0
[M]+	258.96762	147.8
[M]-	258.96872	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe