CID 101415119

Methyl (z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate

Structural Information

Molecular Formula

C₁₁H₁₀O₂S

SMILES

CC1=CC=C(S1)C#C/C=C/C(=O)OC

InChI

InChI=1S/C11H10O2S/c1-9-7-8-10(14-9)5-3-4-6-11(12)13-2/h4,6-8H,1-2H3/b6-4+

InChIKey

OZOCRDZZSOSJCJ-GQCTYLIASA-N

Compound name

methyl (E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.04015 Da
Monoisotopic Mass: 2.7
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]+	207.047426	152.0
[M+Na]+	229.029368	163.4
[M-H]-	205.032874	155.3
[M+NH4]+	224.073973	171.7
[M+K]+	245.003308	159.1
[M+H-H2O]+	189.037410	140.8
[M+HCOO]-	251.038351	166.0
[M+CH3COO]-	265.054001	189.3
[M+Na-2H]-	227.014816	151.0
[M]+	206.03960142	150.4
[M]-	206.04069858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.