CID 5717530

Einecs 255-417-2

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CCN1C(=O)/C(=C\C=C/2\CCCN2C)/OC1=S
InChI
InChI=1S/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3/b9-6-,10-7+
InChIKey
YADMFLGOGVPZGG-PCCLLEMOSA-N
Compound name
(5E)-3-ethyl-5-[(2Z)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

252.09325 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.100526 160.0
[M+Na]+ 275.082468 168.8
[M-H]- 251.085974 165.0
[M+NH4]+ 270.127073 177.9
[M+K]+ 291.056408 165.6
[M+H-H2O]+ 235.090510 154.3
[M+HCOO]- 297.091451 173.6
[M+CH3COO]- 311.107101 191.0
[M+Na-2H]- 273.067916 154.8
[M]+ 252.09270142 159.9
[M]- 252.09379858 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.