CID 16206070

Benzeneacetic acid, 2-methyl-5-oxo-1-cyclopenten-1-yl ester

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC1=C(C(=O)CC1)OC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H14O3/c1-10-7-8-12(15)14(10)17-13(16)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

InChIKey

NDZKPFBZWOSZAG-UHFFFAOYSA-N

Compound name

(2-methyl-5-oxocyclopenten-1-yl) 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 230.0943 Da
Monoisotopic Mass: 2.0
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]+	231.101576	150.5
[M+Na]+	253.083518	158.1
[M-H]-	229.087024	157.5
[M+NH4]+	248.128123	170.2
[M+K]+	269.057458	155.5
[M+H-H2O]+	213.091560	144.1
[M+HCOO]-	275.092501	174.3
[M+CH3COO]-	289.108151	189.1
[M+Na-2H]-	251.068966	152.5
[M]+	230.09375142	151.9
[M]-	230.09484858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.