CID 2513495

N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula

C₁₃H₈BrF₃N₂O₂S

SMILES

CC(=O)N(C1=CC=CC(=C1)C(F)(F)F)C2=NC(=C(S2)Br)C=O

InChI

InChI=1S/C13H8BrF3N2O2S/c1-7(21)19(12-18-10(6-20)11(14)22-12)9-4-2-3-8(5-9)13(15,16)17/h2-6H,1H3

InChIKey

UJRPQQHTNJBRCK-UHFFFAOYSA-N

Compound name

N-(5-bromo-4-formyl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 391.9442 Da
Monoisotopic Mass: 3.9
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]+	392.951476	172.2
[M+Na]+	414.933418	185.2
[M-H]-	390.936924	178.7
[M+NH4]+	409.978023	189.2
[M+K]+	430.907358	172.9
[M+H-H2O]+	374.941460	168.8
[M+HCOO]-	436.942401	185.9
[M+CH3COO]-	450.958051	215.4
[M+Na-2H]-	412.918866	173.0
[M]+	391.94365142	191.7
[M]-	391.94474858	191.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.