CID 5359

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Structural Information

Molecular Formula

C₁₄H₁₂O₃S

SMILES

CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O

InChI

InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)

InChIKey

MDKGKXOCJGEUJW-UHFFFAOYSA-N

Compound name

2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 278
References: 45264
Patents: 260.05072 Da
Monoisotopic Mass: 3.3
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]+	261.057996	159.0
[M+Na]+	283.039938	165.9
[M-H]-	259.043444	164.9
[M+NH4]+	278.084543	177.0
[M+K]+	299.013878	162.5
[M+H-H2O]+	243.047980	153.0
[M+HCOO]-	305.048921	175.6
[M+CH3COO]-	319.064571	191.2
[M+Na-2H]-	281.025386	157.2
[M]+	260.05017142	161.0
[M]-	260.05126858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe