CID 70960

1196-22-1

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

CC1=C(C(=O)CC1)OC(=O)C

InChI

InChI=1S/C8H10O3/c1-5-3-4-7(10)8(5)11-6(2)9/h3-4H2,1-2H3

InChIKey

NNYIMCWMHNKLNZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 154.06299 Da
Monoisotopic Mass: 0.4
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]+	155.070266	129.1
[M+Na]+	177.052208	138.0
[M-H]-	153.055714	133.3
[M+NH4]+	172.096813	152.4
[M+K]+	193.026148	137.6
[M+H-H2O]+	137.060250	124.6
[M+HCOO]-	199.061191	153.4
[M+CH3COO]-	213.076841	175.5
[M+Na-2H]-	175.037656	132.2
[M]+	154.06244142	130.9
[M]-	154.06353858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe