CID 5743585

Etozoline

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₃S

SMILES

CCOC(=O)/C=C\1/N(C(=O)C(S1)N2CCCCC2)C

InChI

InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-

InChIKey

ZCKKHYXUQFTBIK-KTKRTIGZSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 32
References: 1141
Patents: 284.11948 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]+	285.12676	167.3
[M+Na]+	307.10870	172.7
[M-H]-	283.11220	170.5
[M+NH4]+	302.15330	182.7
[M+K]+	323.08264	169.7
[M+H-H2O]+	267.11674	160.0
[M+HCOO]-	329.11768	178.1
[M+CH3COO]-	343.13333	196.5
[M+Na-2H]-	305.09415	162.4
[M]+	284.11893	165.8
[M]-	284.12003	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe