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 177.5
[M+Na]+ 343.08352 181.4
[M-H]- 319.08702 187.9
[M+NH4]+ 338.12812 189.8
[M+K]+ 359.05746 179.4
[M+H-H2O]+ 303.09156 171.9
[M+HCOO]- 365.09250 196.3
[M+CH3COO]- 379.10815 200.4
[M+Na-2H]- 341.06897 178.8
[M]+ 320.09375 173.7
[M]- 320.09485 173.7
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.