CID 466901

Propyl 2-cyano-6-nitro-2h-quinoline-1-carboxylate

Structural Information

Molecular Formula
C14H13N3O4
SMILES
CCCOC(=O)N1C(C=CC2=C1C=CC(=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H13N3O4/c1-2-7-21-14(18)16-12(9-15)4-3-10-8-11(17(19)20)5-6-13(10)16/h3-6,8,12H,2,7H2,1H3
InChIKey
HYAYTNSZEGBYBW-UHFFFAOYSA-N
Compound name
propyl 2-cyano-6-nitro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

287.0906 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09788 167.7
[M+Na]+ 310.07982 176.2
[M-H]- 286.08332 169.7
[M+NH4]+ 305.12442 180.4
[M+K]+ 326.05376 168.4
[M+H-H2O]+ 270.08786 157.7
[M+HCOO]- 332.08880 184.6
[M+CH3COO]- 346.10445 206.2
[M+Na-2H]- 308.06527 172.5
[M]+ 287.09005 162.8
[M]- 287.09115 162.8
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.