CID 466905

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

Structural Information

Molecular Formula
C14H13N3O4
SMILES
CC(C)OC(=O)N1C(C=CC2=C1C=CC(=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H13N3O4/c1-9(2)21-14(18)16-12(8-15)4-3-10-7-11(17(19)20)5-6-13(10)16/h3-7,9,12H,1-2H3
InChIKey
XOTHLJPQOCUDDA-UHFFFAOYSA-N
Compound name
propan-2-yl 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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09788 168.1
[M+Na]+ 310.07982 176.3
[M-H]- 286.08332 170.1
[M+NH4]+ 305.12442 180.7
[M+K]+ 326.05376 169.0
[M+H-H2O]+ 270.08786 158.2
[M+HCOO]- 332.08880 184.0
[M+CH3COO]- 346.10445 206.9
[M+Na-2H]- 308.06527 171.8
[M]+ 287.09005 162.6
[M]- 287.09115 162.6
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.