CID 9578502

Brn 1687723

Structural Information

Molecular Formula
C13H15Cl2N3O3
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C=C/C=N/N(CCCl)CCCl
InChI
InChI=1S/C13H15Cl2N3O3/c14-7-10-17(11-8-15)16-9-3-1-2-4-12-5-6-13(21-12)18(19)20/h1-6,9H,7-8,10-11H2/b3-1+,4-2+,16-9+
InChIKey
KFELVXAKDSEYPR-IDOLLKEHSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.04904 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05632 184.7
[M+Na]+ 354.03826 190.0
[M-H]- 330.04176 189.5
[M+NH4]+ 349.08286 199.7
[M+K]+ 370.01220 181.9
[M+H-H2O]+ 314.04630 183.0
[M+HCOO]- 376.04724 203.2
[M+CH3COO]- 390.06289 207.0
[M+Na-2H]- 352.02371 187.8
[M]+ 331.04849 189.7
[M]- 331.04959 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.