CID 156997

77087-34-4

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

CC1=C(C(=O)C[C@@H]1O)CC#C

InChI

InChI=1S/C9H10O2/c1-3-4-7-6(2)8(10)5-9(7)11/h1,8,10H,4-5H2,2H3/t8-/m0/s1

InChIKey

ISFGTDAAYLSOFY-QMMMGPOBSA-N

Compound name

(4S)-4-hydroxy-3-methyl-2-prop-2-ynylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 150.06808 Da
Monoisotopic Mass: -0.1
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]+	151.07536	128.6
[M+Na]+	173.05730	139.4
[M+NH4]+	168.10190	133.1
[M+K]+	189.03124	132.8
[M-H]-	149.06080	121.2
[M+Na-2H]-	171.04275	129.9
[M]+	150.06753	127.0
[M]-	150.06863	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe