CID 9578472

31898-48-3

Structural Information

Molecular Formula
C12H12N4O3S2
SMILES
C1CSCCN1/N=C/C2=CSC(=N2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O3S2/c17-16(18)11-2-1-10(19-11)12-14-9(8-21-12)7-13-15-3-5-20-6-4-15/h1-2,7-8H,3-6H2/b13-7+
InChIKey
FSJNNKWTFDJZAW-NTUHNPAUSA-N
Compound name
(E)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]-N-thiomorpholin-4-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.0351 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04238 169.0
[M+Na]+ 347.02432 176.3
[M-H]- 323.02782 178.7
[M+NH4]+ 342.06892 182.8
[M+K]+ 362.99826 169.1
[M+H-H2O]+ 307.03236 165.9
[M+HCOO]- 369.03330 184.5
[M+CH3COO]- 383.04895 198.2
[M+Na-2H]- 345.00977 171.3
[M]+ 324.03455 168.7
[M]- 324.03565 168.7
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.