CID 13779265

Arctinal

Structural Information

Molecular Formula

C₁₂H₈OS₂

SMILES

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

InChI

InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3

InChIKey

ZEAXBOPUTILUGH-UHFFFAOYSA-N

Compound name

5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 232.00166 Da
Monoisotopic Mass: 3.6
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]+	233.00894	140.2
[M+Na]+	254.99088	152.4
[M+NH4]+	250.03548	146.5
[M+K]+	270.96482	142.3
[M-H]-	230.99438	136.3
[M+Na-2H]-	252.97633	144.0
[M]+	232.00111	141.0
[M]-	232.00221	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe