CID 131752377

1222-83-9

Structural Information

Molecular Formula

C₁₄H₁₀O₃S₂

SMILES

CC(=O)OCC(=O)C#CC1=CC=C(S1)C2=CC=CS2

InChI

InChI=1S/C14H10O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8H,9H2,1H3

InChIKey

DTTMMEKKOHDZHY-UHFFFAOYSA-N

Compound name

[2-oxo-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.00714 Da
Monoisotopic Mass: 3.2
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]+	291.014416	182.3
[M+Na]+	312.996358	195.0
[M-H]-	288.999864	188.7
[M+NH4]+	308.040963	200.4
[M+K]+	328.970298	189.4
[M+H-H2O]+	273.004400	170.8
[M+HCOO]-	335.005341	192.7
[M+CH3COO]-	349.020991	200.6
[M+Na-2H]-	310.981806	177.2
[M]+	290.00659142	183.3
[M]-	290.00768858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.