CID 14050076

62657-88-9

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CCCCC1=NC(=CS1)C(=O)O

InChI

InChI=1S/C8H11NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h5H,2-4H2,1H3,(H,10,11)

InChIKey

HRCOEVSFYVJQMT-UHFFFAOYSA-N

Compound name

2-butyl-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 185.05106 Da
Monoisotopic Mass: 2.5
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]+	186.058336	139.0
[M+Na]+	208.040278	147.6
[M-H]-	184.043784	140.5
[M+NH4]+	203.084883	159.4
[M+K]+	224.014218	145.2
[M+H-H2O]+	168.048320	133.4
[M+HCOO]-	230.049261	156.2
[M+CH3COO]-	244.064911	177.3
[M+Na-2H]-	206.025726	139.6
[M]+	185.05051142	142.1
[M]-	185.05160858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe