CID 154699984

Ns00117700

Structural Information

Molecular Formula

C₁₄H₁₄O₃S

SMILES

CC1=C(SC(=O)C1)C2=CC=C(C=C2)[C@@H](C)C(=O)O

InChI

InChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1

InChIKey

UCLJEKUGFLLCDU-SECBINFHSA-N

Compound name

(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 262.06638 Da
Monoisotopic Mass: 2.3
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]+	263.073656	158.5
[M+Na]+	285.055598	166.3
[M-H]-	261.059104	164.6
[M+NH4]+	280.100203	177.0
[M+K]+	301.029538	162.7
[M+H-H2O]+	245.063640	152.9
[M+HCOO]-	307.064581	174.5
[M+CH3COO]-	321.080231	193.1
[M+Na-2H]-	283.041046	155.6
[M]+	262.06583142	160.4
[M]-	262.06692858	160.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.