CID 18327160

2-(tert-butoxy)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(C)(C)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H14O3/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

MQFDMZNZEHTLND-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1932
Patents: 194.0943 Da
Monoisotopic Mass: 2.6
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	141.3
[M+Na]+	217.08352	148.9
[M-H]-	193.08702	144.0
[M+NH4]+	212.12812	160.4
[M+K]+	233.05746	147.6
[M+H-H2O]+	177.09156	136.3
[M+HCOO]-	239.09250	162.1
[M+CH3COO]-	253.10815	181.6
[M+Na-2H]-	215.06897	146.9
[M]+	194.09375	143.0
[M]-	194.09485	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe