CID 6441635

Einecs 255-418-8

Structural Information

Molecular Formula

C₁₈H₁₉N₃O₂S

SMILES

CCN\1C2=CC=CC=C2O/C1=C/C=C\3/C(=O)N(C(=S)N3C)CC=C

InChI

InChI=1S/C18H19N3O2S/c1-4-12-21-17(22)14(19(3)18(21)24)10-11-16-20(5-2)13-8-6-7-9-15(13)23-16/h4,6-11H,1,5,12H2,2-3H3/b14-10-,16-11+

InChIKey

NQIIEHSSQQTWHL-DGIOSINNSA-N

Compound name

(5Z)-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 341.1198 Da
Monoisotopic Mass: 3.4
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]+	342.127076	184.4
[M+Na]+	364.109018	195.1
[M-H]-	340.112524	189.4
[M+NH4]+	359.153623	198.8
[M+K]+	380.082958	188.9
[M+H-H2O]+	324.117060	177.9
[M+HCOO]-	386.118001	196.3
[M+CH3COO]-	400.133651	210.5
[M+Na-2H]-	362.094466	178.1
[M]+	341.11925142	187.3
[M]-	341.12034858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.