CID 5469477

Nsc688940

Structural Information

Molecular Formula
C14H17N3O2S
SMILES
C1CCN(CC1)CN2C(=O)/C(=C/C3=CC=CO3)/NC2=S
InChI
InChI=1S/C14H17N3O2S/c18-13-12(9-11-5-4-8-19-11)15-14(20)17(13)10-16-6-2-1-3-7-16/h4-5,8-9H,1-3,6-7,10H2,(H,15,20)/b12-9-
InChIKey
SIJVLEVUCKQMBZ-XFXZXTDPSA-N
Compound name
(5Z)-5-(furan-2-ylmethylidene)-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.10416 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.11144 169.2
[M+Na]+ 314.09338 176.0
[M-H]- 290.09688 174.2
[M+NH4]+ 309.13798 182.7
[M+K]+ 330.06732 171.7
[M+H-H2O]+ 274.10142 161.6
[M+HCOO]- 336.10236 179.5
[M+CH3COO]- 350.11801 178.9
[M+Na-2H]- 312.07883 163.9
[M]+ 291.10361 165.1
[M]- 291.10471 165.1
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.