CID 7139425

900704-18-9

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CCCOC1=CC=CC(=C1)CC(=O)O

InChI

InChI=1S/C11H14O3/c1-2-6-14-10-5-3-4-9(7-10)8-11(12)13/h3-5,7H,2,6,8H2,1H3,(H,12,13)

InChIKey

BNRVFOGZGZLVQJ-UHFFFAOYSA-N

Compound name

2-(3-propoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 194.0943 Da
Monoisotopic Mass: 2.4
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]+	195.10158	141.7
[M+Na]+	217.08352	148.7
[M-H]-	193.08702	144.0
[M+NH4]+	212.12812	160.6
[M+K]+	233.05746	146.9
[M+H-H2O]+	177.09156	135.9
[M+HCOO]-	239.09250	164.0
[M+CH3COO]-	253.10815	181.9
[M+Na-2H]-	215.06897	146.5
[M]+	194.09375	143.9
[M]-	194.09485	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe