CID 9578473

1h-azepin-1-amine, hexahydro-n-((2-(5-nitro-2-furanyl)-4-thiazolyl)methylene)-

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]+ 321.101576 177.5
[M+Na]+ 343.083518 181.4
[M-H]- 319.087024 187.9
[M+NH4]+ 338.128123 189.8
[M+K]+ 359.057458 179.4
[M+H-H2O]+ 303.091560 171.9
[M+HCOO]- 365.092501 196.3
[M+CH3COO]- 379.108151 200.4
[M+Na-2H]- 341.068966 178.8
[M]+ 320.09375142 173.7
[M]- 320.09484858 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.