CID 5369167

Nsc688936

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)CN3CCCCC3
InChI
InChI=1S/C17H21N3O2S/c1-22-14-7-5-13(6-8-14)11-15-16(21)20(17(23)18-15)12-19-9-3-2-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,23)/b15-11-
InChIKey
PQQMTSHCNWPQES-PTNGSMBKSA-N
Compound name
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.13544 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 180.2
[M+Na]+ 354.12466 186.2
[M-H]- 330.12816 183.9
[M+NH4]+ 349.16926 191.5
[M+K]+ 370.09860 179.4
[M+H-H2O]+ 314.13270 171.1
[M+HCOO]- 376.13364 189.3
[M+CH3COO]- 390.14929 188.4
[M+Na-2H]- 352.11011 175.2
[M]+ 331.13489 175.8
[M]- 331.13599 175.8
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.