CID 81596

3-phenoxypropionic acid

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1=CC=C(C=C1)OCCC(=O)O

InChI

InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChIKey

BUSOTUQRURCMCM-UHFFFAOYSA-N

Compound name

3-phenoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 16419
Patents: 166.06299 Da
Monoisotopic Mass: 1.5
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]+	167.07027	133.1
[M+Na]+	189.05221	140.0
[M-H]-	165.05571	135.3
[M+NH4]+	184.09681	152.7
[M+K]+	205.02615	138.6
[M+H-H2O]+	149.06025	127.4
[M+HCOO]-	211.06119	156.0
[M+CH3COO]-	225.07684	174.7
[M+Na-2H]-	187.03766	139.6
[M]+	166.06244	134.1
[M]-	166.06354	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe