CID 21180418

4-[2-(tert-butoxy)-2-oxoethoxy]benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₆O₅

SMILES

CC(C)(C)OC(=O)COC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C13H16O5/c1-13(2,3)18-11(14)8-17-10-6-4-9(5-7-10)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)

InChIKey

YOHVWVYGCZAYHU-UHFFFAOYSA-N

Compound name

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 252.09978 Da
Monoisotopic Mass: 2.3
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]+	253.107056	154.9
[M+Na]+	275.088998	161.4
[M-H]-	251.092504	157.2
[M+NH4]+	270.133603	171.3
[M+K]+	291.062938	160.8
[M+H-H2O]+	235.097040	149.1
[M+HCOO]-	297.097981	174.6
[M+CH3COO]-	311.113631	191.2
[M+Na-2H]-	273.074446	158.4
[M]+	252.09923142	158.7
[M]-	252.10032858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe