CID 474799

Ethyl 5-methylthio-3-phenylthiophene-2-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₄O₂S₂

SMILES

CCOC(=O)C1=C(C=C(S1)SC)C2=CC=CC=C2

InChI

InChI=1S/C14H14O2S2/c1-3-16-14(15)13-11(9-12(17-2)18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChIKey

GGZLXTHMLOSPGP-UHFFFAOYSA-N

Compound name

ethyl 5-methylsulfanyl-3-phenylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.04352 Da
Monoisotopic Mass: 4.6
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]+	279.050796	161.7
[M+Na]+	301.032738	170.8
[M-H]-	277.036244	168.9
[M+NH4]+	296.077343	180.7
[M+K]+	317.006678	166.0
[M+H-H2O]+	261.040780	155.8
[M+HCOO]-	323.041721	175.9
[M+CH3COO]-	337.057371	195.9
[M+Na-2H]-	299.018186	159.9
[M]+	278.04297142	167.2
[M]-	278.04406858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.