CID 64818

6142-95-6

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CCOC(C#CC1=CC=CC=C1)OCC

InChI

InChI=1S/C13H16O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3

InChIKey

DTEGZYXCDQFSBZ-UHFFFAOYSA-N

Compound name

3,3-diethoxyprop-1-ynylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 204.11504 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]+	205.122316	147.0
[M+Na]+	227.104258	155.6
[M-H]-	203.107764	148.6
[M+NH4]+	222.148863	163.9
[M+K]+	243.078198	151.9
[M+H-H2O]+	187.112300	134.8
[M+HCOO]-	249.113241	164.2
[M+CH3COO]-	263.128891	193.0
[M+Na-2H]-	225.089706	151.0
[M]+	204.11449142	144.1
[M]-	204.11558858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe