CID 3040655

Brn 1388476

Structural Information

Molecular Formula

C₁₄H₁₁ClO₃S

SMILES

CC(C1=CC=C(C=C1)C(=O)C2=CC=C(S2)Cl)C(=O)O

InChI

InChI=1S/C14H11ClO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)

InChIKey

FIHWLHKCFQHPLH-UHFFFAOYSA-N

Compound name

2-[4-(5-chlorothiophene-2-carbonyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 294.01175 Da
Monoisotopic Mass: 4.3
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]+	295.019026	163.8
[M+Na]+	317.000968	172.2
[M-H]-	293.004474	170.1
[M+NH4]+	312.045573	181.6
[M+K]+	332.974908	167.1
[M+H-H2O]+	277.009010	158.9
[M+HCOO]-	339.009951	175.8
[M+CH3COO]-	353.025601	196.1
[M+Na-2H]-	314.986416	161.1
[M]+	294.01120142	168.3
[M]-	294.01229858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe