CID 7758

Sec-butyl acetate

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC(C)OC(=O)C

InChI

InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3

InChIKey

DCKVNWZUADLDEH-UHFFFAOYSA-N

Compound name

butan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 0
References: 90823
Patents: 116.08373 Da
Monoisotopic Mass: 1.7
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]+	117.09101	123.7
[M+Na]+	139.07295	130.9
[M-H]-	115.07645	124.3
[M+NH4]+	134.11755	146.6
[M+K]+	155.04689	132.1
[M+H-H2O]+	99.080990	119.5
[M+HCOO]-	161.08193	146.3
[M+CH3COO]-	175.09758	171.3
[M+Na-2H]-	137.05840	128.5
[M]+	116.08318	125.9
[M]-	116.08428	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe