CID 64716012

1518465-15-0

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

CC(C)CC1=NC(=C(S1)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C14H15NO2S/c1-9(2)8-11-15-12(14(16)17)13(18-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)

InChIKey

SBAPGCNXQPQPHV-UHFFFAOYSA-N

Compound name

2-(2-methylpropyl)-5-phenyl-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.08234 Da
Monoisotopic Mass: 4.1
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]+	262.089616	159.1
[M+Na]+	284.071558	167.1
[M-H]-	260.075064	163.9
[M+NH4]+	279.116163	176.4
[M+K]+	300.045498	163.1
[M+H-H2O]+	244.079600	152.5
[M+HCOO]-	306.080541	175.1
[M+CH3COO]-	320.096191	192.9
[M+Na-2H]-	282.057006	157.6
[M]+	261.08179142	161.9
[M]-	261.08288858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.