CID 15666905

17745-40-3

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CCC(=O)C1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3

InChIKey

HJFQWZCJVDZOOO-UHFFFAOYSA-N

Compound name

methyl 4-propanoylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 112
Patents: 192.07864 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]+	193.085916	139.6
[M+Na]+	215.067858	147.2
[M-H]-	191.071364	143.5
[M+NH4]+	210.112463	159.2
[M+K]+	231.041798	146.2
[M+H-H2O]+	175.075900	133.8
[M+HCOO]-	237.076841	162.7
[M+CH3COO]-	251.092491	183.8
[M+Na-2H]-	213.053306	143.7
[M]+	192.07809142	142.3
[M]-	192.07918858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe