CID 115870774

Chembl3798397

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

COC(=O)C1=CC=C(C=C1)OCCCC#C

InChI

InChI=1S/C13H14O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h1,6-9H,4-5,10H2,2H3

InChIKey

KTUAXRUCLIYEJZ-UHFFFAOYSA-N

Compound name

methyl 4-pent-4-ynoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 218.0943 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]+	219.10158	148.0
[M+Na]+	241.08352	157.5
[M-H]-	217.08702	150.0
[M+NH4]+	236.12812	164.5
[M+K]+	257.05746	154.0
[M+H-H2O]+	201.09156	135.9
[M+HCOO]-	263.09250	165.6
[M+CH3COO]-	277.10815	195.6
[M+Na-2H]-	239.06897	151.4
[M]+	218.09375	146.3
[M]-	218.09485	146.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.