CID 21942800

1368320-93-7

Structural Information

Molecular Formula

C₆H₆BrNO₂S

SMILES

CC1=C(N=C(S1)Br)CC(=O)O

InChI

InChI=1S/C6H6BrNO2S/c1-3-4(2-5(9)10)8-6(7)11-3/h2H2,1H3,(H,9,10)

InChIKey

MLMFCUOITXQWTA-UHFFFAOYSA-N

Compound name

2-(2-bromo-5-methyl-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 234.93027 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]+	235.93755	135.3
[M+Na]+	257.91949	136.8
[M+NH4]+	252.96409	139.6
[M+K]+	273.89343	138.4
[M-H]-	233.92299	134.0
[M+Na-2H]-	255.90494	136.4
[M]+	234.92972	134.2
[M]-	234.93082	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe