CID 74682

1889-96-9

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC1(C(=C(C(=O)C1(C)C)O)O)C

InChI

InChI=1S/C9H14O3/c1-8(2)6(11)5(10)7(12)9(8,3)4/h10-11H,1-4H3

InChIKey

XBDZRROTFKRVES-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-4,4,5,5-tetramethylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 240
Patents: 170.0943 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]+	171.101576	129.5
[M+Na]+	193.083518	140.8
[M-H]-	169.087024	132.1
[M+NH4]+	188.128123	155.5
[M+K]+	209.057458	138.7
[M+H-H2O]+	153.091560	128.1
[M+HCOO]-	215.092501	151.2
[M+CH3COO]-	229.108151	175.9
[M+Na-2H]-	191.068966	134.3
[M]+	170.09375142	131.0
[M]-	170.09484858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe