CID 61868364

2095396-58-8

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CC1CCC(CC1)C2=NC(=CS2)CC(=O)O

InChI

InChI=1S/C12H17NO2S/c1-8-2-4-9(5-3-8)12-13-10(7-16-12)6-11(14)15/h7-9H,2-6H2,1H3,(H,14,15)

InChIKey

OGOWPGWPMTXOEG-UHFFFAOYSA-N

Compound name

2-[2-(4-methylcyclohexyl)-1,3-thiazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.098 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]+	240.105276	154.5
[M+Na]+	262.087218	160.5
[M-H]-	238.090724	158.3
[M+NH4]+	257.131823	172.4
[M+K]+	278.061158	157.2
[M+H-H2O]+	222.095260	148.1
[M+HCOO]-	284.096201	167.8
[M+CH3COO]-	298.111851	187.1
[M+Na-2H]-	260.072666	152.2
[M]+	239.09745142	152.9
[M]-	239.09854858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.