CID 371539

3,3-dimethyl-1-butynyl benzoate

Structural Information

Molecular Formula

C₁₃H₁₄O₂

SMILES

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

InChI

InChI=1S/C13H14O2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,1-3H3

InChIKey

PYBKBZHNHYPLAR-UHFFFAOYSA-N

Compound name

3,3-dimethylbut-1-ynyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.09938 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]+	203.10666	150.2
[M+Na]+	225.08860	159.5
[M-H]-	201.09210	152.3
[M+NH4]+	220.13320	167.4
[M+K]+	241.06254	155.8
[M+H-H2O]+	185.09664	138.7
[M+HCOO]-	247.09758	166.2
[M+CH3COO]-	261.11323	191.9
[M+Na-2H]-	223.07405	154.5
[M]+	202.09883	146.2
[M]-	202.09993	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe