CID 19885551

1188129-03-4

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CC1=NC(=C(S1)C(=O)O)C(C)(C)C

InChI

InChI=1S/C9H13NO2S/c1-5-10-7(9(2,3)4)6(13-5)8(11)12/h1-4H3,(H,11,12)

InChIKey

VQSOFWQCQJAHFW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 199.0667 Da
Monoisotopic Mass: 2.9
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]+	200.073976	143.6
[M+Na]+	222.055918	152.9
[M-H]-	198.059424	145.6
[M+NH4]+	217.100523	163.9
[M+K]+	238.029858	150.8
[M+H-H2O]+	182.063960	138.8
[M+HCOO]-	244.064901	158.9
[M+CH3COO]-	258.080551	181.2
[M+Na-2H]-	220.041366	143.9
[M]+	199.06615142	146.9
[M]-	199.06724858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe