CID 131587355

1446412-91-4

Structural Information

Molecular Formula

C₅H₃BrF₃NS

SMILES

CC1=C(N=C(S1)C(F)(F)F)Br

InChI

InChI=1S/C5H3BrF3NS/c1-2-3(6)10-4(11-2)5(7,8)9/h1H3

InChIKey

KUGQORHKENIXQI-UHFFFAOYSA-N

Compound name

4-bromo-5-methyl-2-(trifluoromethyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 244.91217 Da
Monoisotopic Mass: 3.3
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]+	245.919446	134.3
[M+Na]+	267.901388	149.9
[M-H]-	243.904894	137.2
[M+NH4]+	262.945993	157.3
[M+K]+	283.875328	138.3
[M+H-H2O]+	227.909430	133.2
[M+HCOO]-	289.910371	148.1
[M+CH3COO]-	303.926021	186.5
[M+Na-2H]-	265.886836	138.1
[M]+	244.91162142	151.8
[M]-	244.91271858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe