CID 379185

Nsc663593

Structural Information

Molecular Formula

C₂₀H₁₄O₄

SMILES

COC(=O)C1=CC=CC=C1C#CC#CC2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C20H14O4/c1-23-19(21)17-13-7-5-11-15(17)9-3-4-10-16-12-6-8-14-18(16)20(22)24-2/h5-8,11-14H,1-2H3

InChIKey

IUYJHPJPPKTVJZ-UHFFFAOYSA-N

Compound name

methyl 2-[4-(2-methoxycarbonylphenyl)buta-1,3-diynyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 318.0892 Da
Monoisotopic Mass: 4.0
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]+	319.09648	184.3
[M+Na]+	341.07842	194.6
[M-H]-	317.08192	187.2
[M+NH4]+	336.12302	193.2
[M+K]+	357.05236	187.0
[M+H-H2O]+	301.08646	168.5
[M+HCOO]-	363.08740	192.5
[M+CH3COO]-	377.10305	222.7
[M+Na-2H]-	339.06387	181.9
[M]+	318.08865	177.3
[M]-	318.08975	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe