CID 117645299

1631960-99-0

Structural Information

Molecular Formula

C₇H₆BrF₂NO₂S

SMILES

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

InChI

InChI=1S/C7H6BrF2NO2S/c1-2-13-6(12)4-3(5(9)10)11-7(8)14-4/h5H,2H2,1H3

InChIKey

MONJFTRKZGEZQU-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 284.92706 Da
Monoisotopic Mass: 3.2
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]+	285.93434	144.2
[M+Na]+	307.91628	157.7
[M-H]-	283.91978	147.7
[M+NH4]+	302.96088	165.2
[M+K]+	323.89022	146.8
[M+H-H2O]+	267.92432	142.8
[M+HCOO]-	329.92526	158.3
[M+CH3COO]-	343.94091	193.4
[M+Na-2H]-	305.90173	145.0
[M]+	284.92651	164.7
[M]-	284.92761	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe