CID 380517

Nsc666131

Structural Information

Molecular Formula
C19H11ClN4O2Se
SMILES
C1=COC(=C1)C2=C(C(=NC(=C2C#N)[Se]CC(=O)C3=CC=C(C=C3)Cl)N)C#N
InChI
InChI=1S/C19H11ClN4O2Se/c20-12-5-3-11(4-6-12)15(25)10-27-19-14(9-22)17(16-2-1-7-26-16)13(8-21)18(23)24-19/h1-7H,10H2,(H2,23,24)
InChIKey
ITDJSVRHUTUQLP-UHFFFAOYSA-N
Compound name
2-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]selanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.97357 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.98085 202.2
[M+Na]+ 464.96279 213.1
[M-H]- 440.96629 206.0
[M+NH4]+ 460.00739 208.6
[M+K]+ 480.93673 204.9
[M+H-H2O]+ 424.97083 183.8
[M+HCOO]- 486.97177 209.5
[M+CH3COO]- 500.98742 206.5
[M+Na-2H]- 462.94824 198.3
[M]+ 441.97302 195.8
[M]- 441.97412 195.8
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.