CID 6436036

Ozolinone

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₃S

SMILES

CN1/C(=C/C(=O)O)/SC(C1=O)N2CCCCC2

InChI

InChI=1S/C11H16N2O3S/c1-12-8(7-9(14)15)17-11(10(12)16)13-5-3-2-4-6-13/h7,11H,2-6H2,1H3,(H,14,15)/b8-7-

InChIKey

NQFBZYYUAFJYNS-FPLPWBNLSA-N

Compound name

(2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 25
References: 5
Patents: 256.08817 Da
Monoisotopic Mass: -1.4
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]+	257.09545	159.0
[M+Na]+	279.07739	164.7
[M-H]-	255.08089	161.1
[M+NH4]+	274.12199	174.7
[M+K]+	295.05133	161.3
[M+H-H2O]+	239.08543	152.3
[M+HCOO]-	301.08637	168.9
[M+CH3COO]-	315.10202	188.8
[M+Na-2H]-	277.06284	154.6
[M]+	256.08762	155.0
[M]-	256.08872	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe