CID 69886

Tert-butyl benzoate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

LYDRKKWPKKEMNZ-UHFFFAOYSA-N

Compound name

tert-butyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6495
Patents: 178.09938 Da
Monoisotopic Mass: 2.8
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]+	179.106656	138.4
[M+Na]+	201.088598	145.7
[M-H]-	177.092104	142.3
[M+NH4]+	196.133203	158.8
[M+K]+	217.062538	144.7
[M+H-H2O]+	161.096640	133.2
[M+HCOO]-	223.097581	160.6
[M+CH3COO]-	237.113231	180.3
[M+Na-2H]-	199.074046	145.2
[M]+	178.09883142	140.1
[M]-	178.09992858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe