CID 692547

Schembl15421467

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C/3\C(=O)NC(=S)N3
InChI
InChI=1S/C17H14N2O2S/c20-16-15(18-17(22)19-16)10-13-7-4-8-14(9-13)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,18,19,20,22)/b15-10+
InChIKey
ROVFVJUJKZFITG-XNTDXEJSSA-N
Compound name
(5E)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

310.0776 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 172.0
[M+Na]+ 333.06682 179.9
[M-H]- 309.07032 176.6
[M+NH4]+ 328.11142 184.8
[M+K]+ 349.04076 171.7
[M+H-H2O]+ 293.07486 163.9
[M+HCOO]- 355.07580 185.3
[M+CH3COO]- 369.09145 181.7
[M+Na-2H]- 331.05227 170.4
[M]+ 310.07705 169.2
[M]- 310.07815 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe