CID 82363285

Schembl14037038

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

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

InChI

InChI=1S/C12H12O2/c1-3-4-6-10-7-5-8-11(9-10)12(13)14-2/h1,5,7-9H,4,6H2,2H3

InChIKey

COOUSXGIRMFELC-UHFFFAOYSA-N

Compound name

methyl 3-but-3-ynylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.08372 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]+	189.09100	141.6
[M+Na]+	211.07294	151.6
[M-H]-	187.07644	143.8
[M+NH4]+	206.11754	159.3
[M+K]+	227.04688	147.7
[M+H-H2O]+	171.08098	129.9
[M+HCOO]-	233.08192	159.3
[M+CH3COO]-	247.09757	191.1
[M+Na-2H]-	209.05839	145.5
[M]+	188.08317	138.2
[M]-	188.08427	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe