CID 117119995

950604-99-6

Structural Information

Molecular Formula

C₁₂H₁₂O₂S

SMILES

CC(C)(C1=CC2=CC=CC=C2S1)C(=O)O

InChI

InChI=1S/C12H12O2S/c1-12(2,11(13)14)10-7-8-5-3-4-6-9(8)15-10/h3-7H,1-2H3,(H,13,14)

InChIKey

CQCUDMIKAVGBKC-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-2-yl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.0558 Da
Monoisotopic Mass: 3.4
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]+	221.063076	148.0
[M+Na]+	243.045018	157.8
[M-H]-	219.048524	152.3
[M+NH4]+	238.089623	169.6
[M+K]+	259.018958	154.1
[M+H-H2O]+	203.053060	143.7
[M+HCOO]-	265.054001	165.2
[M+CH3COO]-	279.069651	184.1
[M+Na-2H]-	241.030466	151.9
[M]+	220.05525142	152.2
[M]-	220.05634858	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.