CID 808194

78977-89-6

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC1=CC=C(C=C1)C2=C(C(=O)CC2)CC(=O)O

InChI

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

InChIKey

BALIATPFOUBDIU-UHFFFAOYSA-N

Compound name

2-[2-(4-methylphenyl)-5-oxocyclopenten-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 21
Patents: 230.0943 Da
Monoisotopic Mass: 1.6
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]+	231.10158	151.8
[M+Na]+	253.08352	163.7
[M+NH4]+	248.12812	159.4
[M+K]+	269.05746	159.6
[M-H]-	229.08702	154.3
[M+Na-2H]-	251.06897	157.5
[M]+	230.09375	154.0
[M]-	230.09485	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe