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

9
Annotation Hits: 55
References: 51376
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]+	103.075356	118.9
[M+Na]+	125.057298	126.7
[M-H]-	101.060804	119.6
[M+NH4]+	120.101903	142.3
[M+K]+	141.031238	127.7
[M+H-H2O]+	85.065340	114.8
[M+HCOO]-	147.066281	142.8
[M+CH3COO]-	161.081931	167.4
[M+Na-2H]-	123.042746	125.4
[M]+	102.06753142	121.3
[M]-	102.06862858	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe