CID 16638922

79669-11-7

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)OC1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C12H16O3/c1-9(2)15-11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,13,14)

InChIKey

YMSXOGLLGCFBNH-UHFFFAOYSA-N

Compound name

3-(4-propan-2-yloxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 208.10994 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]+	209.11722	146.5
[M+Na]+	231.09916	152.8
[M-H]-	207.10266	148.7
[M+NH4]+	226.14376	164.7
[M+K]+	247.07310	151.3
[M+H-H2O]+	191.10720	140.6
[M+HCOO]-	253.10814	167.5
[M+CH3COO]-	267.12379	185.8
[M+Na-2H]-	229.08461	149.5
[M]+	208.10939	148.4
[M]-	208.11049	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe