CID 67328

Dipropyl acetate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCC(=O)OCCC

InChI

InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3

InChIKey

ROJKPKOYARNFNB-UHFFFAOYSA-N

Compound name

propyl pentanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14658
References: 2616
Patents: 144.11504 Da
Monoisotopic Mass: 2.4
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]+	145.122316	133.0
[M+Na]+	167.104258	139.6
[M-H]-	143.107764	133.2
[M+NH4]+	162.148863	154.8
[M+K]+	183.078198	139.8
[M+H-H2O]+	127.112300	128.3
[M+HCOO]-	189.113241	156.0
[M+CH3COO]-	203.128891	176.5
[M+Na-2H]-	165.089706	137.9
[M]+	144.11449142	136.6
[M]-	144.11558858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe