CID 28971805

5-(3-cyanophenoxy)pentanoic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1=CC(=CC(=C1)OCCCCC(=O)O)C#N

InChI

InChI=1S/C12H13NO3/c13-9-10-4-3-5-11(8-10)16-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7H2,(H,14,15)

InChIKey

QASZYBYQWJDDRF-UHFFFAOYSA-N

Compound name

5-(3-cyanophenoxy)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 219.08954 Da
Monoisotopic Mass: 1.8
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]+	220.09682	149.0
[M+Na]+	242.07876	159.7
[M+NH4]+	237.12336	152.5
[M+K]+	258.05270	151.0
[M-H]-	218.08226	142.4
[M+Na-2H]-	240.06421	151.6
[M]+	219.08899	147.6
[M]-	219.09009	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe