CID 71587387

Methyl arctate b

Structural Information

Molecular Formula

C₁₄H₁₀O₃S₂

SMILES

CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)OC

InChI

InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3

InChIKey

ALURPXNWYGHPFR-UHFFFAOYSA-N

Compound name

methyl 2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.00714 Da
Monoisotopic Mass: 3.8
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]+	291.01442	181.0
[M+Na]+	312.99636	194.2
[M-H]-	288.99986	187.8
[M+NH4]+	308.04096	199.3
[M+K]+	328.97030	188.7
[M+H-H2O]+	273.00440	169.8
[M+HCOO]-	335.00534	191.4
[M+CH3COO]-	349.02099	202.2
[M+Na-2H]-	310.98181	175.6
[M]+	290.00659	182.5
[M]-	290.00769	182.5

Literature stripe

literature stripe

Patent stripe

patents stripe