CID 466911

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

Structural Information

Molecular Formula
C15H15N3O4
SMILES
CC(C)COC(=O)N1C(C=CC2=C1C=CC(=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C15H15N3O4/c1-10(2)9-22-15(19)17-13(8-16)4-3-11-7-12(18(20)21)5-6-14(11)17/h3-7,10,13H,9H2,1-2H3
InChIKey
RAEMNLZLEGWVAK-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-cyano-6-nitro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.10626 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11354 172.2
[M+Na]+ 324.09548 180.1
[M-H]- 300.09898 174.1
[M+NH4]+ 319.14008 184.4
[M+K]+ 340.06942 172.6
[M+H-H2O]+ 284.10352 162.2
[M+HCOO]- 346.10446 187.9
[M+CH3COO]- 360.12011 209.6
[M+Na-2H]- 322.08093 175.5
[M]+ 301.10571 167.0
[M]- 301.10681 167.0
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.