CID 11124

Methyl propionate

Structural Information

Molecular Formula

C₄H₈O₂

SMILES

CCC(=O)OC

InChI

InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3

InChIKey

RJUFJBKOKNCXHH-UHFFFAOYSA-N

Compound name

methyl propanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 40
References: 94216
Patents: 88.05243 Da
Monoisotopic Mass: 0.8
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]+	89.059706	114.1
[M+Na]+	111.04165	122.4
[M-H]-	87.045154	115.0
[M+NH4]+	106.08625	138.1
[M+K]+	127.01559	123.6
[M+H-H2O]+	71.049690	110.3
[M+HCOO]-	133.05063	138.4
[M+CH3COO]-	147.06628	164.3
[M+Na-2H]-	109.02710	121.2
[M]+	88.051881	116.2
[M]-	88.052979	116.2

Literature stripe

literature stripe

Patent stripe

patents stripe