CID 9578475

31968-01-1

Structural Information

Molecular Formula
C12H12N4O4S
SMILES
C1COCCN1/N=C/C2=CSC(=N2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O4S/c17-16(18)11-2-1-10(20-11)12-14-9(8-21-12)7-13-15-3-5-19-6-4-15/h1-2,7-8H,3-6H2/b13-7+
InChIKey
KTDVSWLHSVDKGS-NTUHNPAUSA-N
Compound name
(E)-N-morpholin-4-yl-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.05792 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.065196 166.3
[M+Na]+ 331.047138 172.9
[M-H]- 307.050644 176.9
[M+NH4]+ 326.091743 178.9
[M+K]+ 347.021078 168.2
[M+H-H2O]+ 291.055180 162.8
[M+HCOO]- 353.056121 186.3
[M+CH3COO]- 367.071771 196.2
[M+Na-2H]- 329.032586 170.8
[M]+ 308.05737142 167.2
[M]- 308.05846858 167.2
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

No patent data available for this compound.