CID 7997

Propyl acetate

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CCCOC(=O)C

InChI

InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

InChIKey

YKYONYBAUNKHLG-UHFFFAOYSA-N

Compound name

propyl acetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 55
References: 43960
Patents: 102.06808 Da
Monoisotopic Mass: 1.2
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]+	103.07536	119.3
[M+Na]+	125.05730	129.9
[M+NH4]+	120.10190	127.4
[M+K]+	141.03124	125.0
[M-H]-	101.06080	118.6
[M+Na-2H]-	123.04275	123.4
[M]+	102.06753	120.4
[M]-	102.06863	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe