CID 31272

Butyl acetate

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCCCOC(=O)C

InChI

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

InChIKey

DKPFZGUDAPQIHT-UHFFFAOYSA-N

Compound name

butyl acetate

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 314
References: 72568
Patents: 116.08373 Da
Monoisotopic Mass: 1.8
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]+	117.091006	123.6
[M+Na]+	139.072948	131.0
[M-H]-	115.076454	124.1
[M+NH4]+	134.117553	146.5
[M+K]+	155.046888	131.7
[M+H-H2O]+	99.080990	119.3
[M+HCOO]-	161.081931	147.2
[M+CH3COO]-	175.097581	170.4
[M+Na-2H]-	137.058396	129.6
[M]+	116.08318142	126.4
[M]-	116.08427858	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe