CID 19786343

945737-98-4

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC(C)(C)C1=CSC(=N1)C(=O)O

InChI

InChI=1S/C8H11NO2S/c1-8(2,3)5-4-12-6(9-5)7(10)11/h4H,1-3H3,(H,10,11)

InChIKey

CLYPCQOVDDPODX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
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	140.0
[M+Na]+	208.040278	149.0
[M-H]-	184.043784	141.8
[M+NH4]+	203.084883	160.6
[M+K]+	224.014218	147.0
[M+H-H2O]+	168.048320	135.1
[M+HCOO]-	230.049261	155.7
[M+CH3COO]-	244.064911	177.0
[M+Na-2H]-	206.025726	141.4
[M]+	185.05051142	142.5
[M]-	185.05160858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe