CID 154699912

Ns00117634

Structural Information

Molecular Formula

C₁₅H₁₆O₂S

SMILES

CC1=C(SC=C1)C2=CC=C(C=C2)C(C)(C)C(=O)O

InChI

InChI=1S/C15H16O2S/c1-10-8-9-18-13(10)11-4-6-12(7-5-11)15(2,3)14(16)17/h4-9H,1-3H3,(H,16,17)

InChIKey

QVRAPMOKLOZAAU-UHFFFAOYSA-N

Compound name

2-methyl-2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 260.0871 Da
Monoisotopic Mass: 4.0
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]+	261.094376	160.0
[M+Na]+	283.076318	168.2
[M-H]-	259.079824	166.2
[M+NH4]+	278.120923	178.8
[M+K]+	299.050258	164.1
[M+H-H2O]+	243.084360	154.5
[M+HCOO]-	305.085301	176.3
[M+CH3COO]-	319.100951	192.8
[M+Na-2H]-	281.061766	160.0
[M]+	260.08655142	162.7
[M]-	260.08764858	162.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.