CID 5469475

Nsc688938

Structural Information

Molecular Formula
C16H18ClN3OS
SMILES
C1CCN(CC1)CN2C(=O)/C(=C/C3=CC=C(C=C3)Cl)/NC2=S
InChI
InChI=1S/C16H18ClN3OS/c17-13-6-4-12(5-7-13)10-14-15(21)20(16(22)18-14)11-19-8-2-1-3-9-19/h4-7,10H,1-3,8-9,11H2,(H,18,22)/b14-10-
InChIKey
WJWUFNBKBXWAHL-UVTDQMKNSA-N
Compound name
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0859 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09318 179.9
[M+Na]+ 358.07512 187.1
[M-H]- 334.07862 183.6
[M+NH4]+ 353.11972 192.0
[M+K]+ 374.04906 178.7
[M+H-H2O]+ 318.08316 171.3
[M+HCOO]- 380.08410 184.4
[M+CH3COO]- 394.09975 188.2
[M+Na-2H]- 356.06057 174.6
[M]+ 335.08535 175.6
[M]- 335.08645 175.6
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.