CID 18382545

259147-67-6

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

CC(C)OC1=C(C=C(C=C1)C(=O)OC)C(=O)C

InChI

InChI=1S/C13H16O4/c1-8(2)17-12-6-5-10(13(15)16-4)7-11(12)9(3)14/h5-8H,1-4H3

InChIKey

ZOGPYKAGBMBZAW-UHFFFAOYSA-N

Compound name

methyl 3-acetyl-4-propan-2-yloxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 236.10486 Da
Monoisotopic Mass: 2.2
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]+	237.112136	150.6
[M+Na]+	259.094078	157.9
[M-H]-	235.097584	154.6
[M+NH4]+	254.138683	168.6
[M+K]+	275.068018	157.6
[M+H-H2O]+	219.102120	144.6
[M+HCOO]-	281.103061	172.2
[M+CH3COO]-	295.118711	194.1
[M+Na-2H]-	257.079526	151.9
[M]+	236.10431142	155.3
[M]-	236.10540858	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe