CID 5469484

Nsc688947

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CSC1=N/C(=C\C2=CC=CO2)/C(=O)N1CN3CCOCC3
InChI
InChI=1S/C14H17N3O3S/c1-21-14-15-12(9-11-3-2-6-20-11)13(18)17(14)10-16-4-7-19-8-5-16/h2-3,6,9H,4-5,7-8,10H2,1H3/b12-9-
InChIKey
HOXAPWRDAVNUKJ-XFXZXTDPSA-N
Compound name
(5Z)-5-(furan-2-ylmethylidene)-2-methylsulfanyl-3-(morpholin-4-ylmethyl)imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 171.0
[M+Na]+ 330.08828 179.1
[M-H]- 306.09178 178.4
[M+NH4]+ 325.13288 183.5
[M+K]+ 346.06222 177.4
[M+H-H2O]+ 290.09632 163.6
[M+HCOO]- 352.09726 183.5
[M+CH3COO]- 366.11291 181.9
[M+Na-2H]- 328.07373 167.5
[M]+ 307.09851 172.5
[M]- 307.09961 172.5
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.