CID 217177

38222-35-4

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC1(CC(=C(C1=O)O)N(C)C)O

InChI

InChI=1S/C8H13NO3/c1-8(12)4-5(9(2)3)6(10)7(8)11/h10,12H,4H2,1-3H3

InChIKey

ZJSXJPWKRFTYCX-UHFFFAOYSA-N

Compound name

3-(dimethylamino)-2,5-dihydroxy-5-methylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 171.08954 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]+	172.096816	132.7
[M+Na]+	194.078758	141.6
[M-H]-	170.082264	136.0
[M+NH4]+	189.123363	156.4
[M+K]+	210.052698	141.0
[M+H-H2O]+	154.086800	129.2
[M+HCOO]-	216.087741	156.1
[M+CH3COO]-	230.103391	180.2
[M+Na-2H]-	192.064206	136.4
[M]+	171.08899142	133.3
[M]-	171.09008858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe