CID 19885529

1012881-39-8

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC(C)(C)C1=NC=C(S1)C(=O)O

InChI

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

InChIKey

CPLKXVKTZZPNKP-UHFFFAOYSA-N

Compound name

2-tert-butyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
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]+	186.05834	141.6
[M+Na]+	208.04028	151.1
[M+NH4]+	203.08488	149.0
[M+K]+	224.01422	147.1
[M-H]-	184.04378	140.9
[M+Na-2H]-	206.02573	144.8
[M]+	185.05051	143.1
[M]-	185.05161	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe