CID 61048

Isobutyl benzoate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC(C)COC(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

KYZHGEFMXZOSJN-UHFFFAOYSA-N

Compound name

2-methylpropyl benzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 3921
Patents: 178.09938 Da
Monoisotopic Mass: 3.6
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]+	179.106656	139.1
[M+Na]+	201.088598	145.5
[M-H]-	177.092104	142.5
[M+NH4]+	196.133203	159.1
[M+K]+	217.062538	144.5
[M+H-H2O]+	161.096640	133.2
[M+HCOO]-	223.097581	161.7
[M+CH3COO]-	237.113231	181.6
[M+Na-2H]-	199.074046	143.8
[M]+	178.09883142	140.6
[M]-	178.09992858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe