CID 146154974

2416236-09-2

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1CCC(=O)O

InChI

InChI=1S/C14H18O4/c1-14(2,3)18-13(17)11-7-5-4-6-10(11)8-9-12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)

InChIKey

XMKIOLHKMYMKBY-UHFFFAOYSA-N

Compound name

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.12051 Da
Monoisotopic Mass: 2.5
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]+	251.127786	156.7
[M+Na]+	273.109728	163.0
[M-H]-	249.113234	158.9
[M+NH4]+	268.154333	173.4
[M+K]+	289.083668	161.4
[M+H-H2O]+	233.117770	151.1
[M+HCOO]-	295.118711	175.9
[M+CH3COO]-	309.134361	192.0
[M+Na-2H]-	271.095176	159.6
[M]+	250.11996142	159.5
[M]-	250.12105858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe