CID 9578473

Brn 0564610

Structural Information

Molecular Formula
C14H16N4O3S
SMILES
C1CCCN(CC1)/N=C/C2=CSC(=N2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H16N4O3S/c19-18(20)13-6-5-12(21-13)14-16-11(10-22-14)9-15-17-7-3-1-2-4-8-17/h5-6,9-10H,1-4,7-8H2/b15-9+
InChIKey
MSQWWMWPNIKNGJ-OQLLNIDSSA-N
Compound name
(E)-N-(azepan-1-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

320.0943 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10158 178.5
[M+Na]+ 343.08352 187.5
[M+NH4]+ 338.12812 184.7
[M+K]+ 359.05746 186.6
[M-H]- 319.08702 184.4
[M+Na-2H]- 341.06897 183.6
[M]+ 320.09375 181.6
[M]- 320.09485 181.6
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.