CID 5240410

54537-69-8

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC(C)(C)C1(C2=CC=CC=C2C(=O)O1)O

InChI

InChI=1S/C12H14O3/c1-11(2,3)12(14)9-7-5-4-6-8(9)10(13)15-12/h4-7,14H,1-3H3

InChIKey

CXLPVLPOUXZWRB-UHFFFAOYSA-N

Compound name

3-tert-butyl-3-hydroxy-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.0943 Da
Monoisotopic Mass: 2.1
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]+	207.10158	143.0
[M+Na]+	229.08352	152.7
[M-H]-	205.08702	147.7
[M+NH4]+	224.12812	165.6
[M+K]+	245.05746	151.3
[M+H-H2O]+	189.09156	139.6
[M+HCOO]-	251.09250	162.7
[M+CH3COO]-	265.10815	182.3
[M+Na-2H]-	227.06897	150.9
[M]+	206.09375	145.2
[M]-	206.09485	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe