CID 1336623

2-(3-nitrophenyl)-2-oxoethyl 2-methylquinoline-4-carboxylate

Structural Information

Molecular Formula
C19H14N2O5
SMILES
CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H14N2O5/c1-12-9-16(15-7-2-3-8-17(15)20-12)19(23)26-11-18(22)13-5-4-6-14(10-13)21(24)25/h2-10H,11H2,1H3
InChIKey
GLCUVKDOGGNBCI-UHFFFAOYSA-N
Compound name
[2-(3-nitrophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

350.09027 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09755 179.0
[M+Na]+ 373.07949 184.8
[M-H]- 349.08299 185.2
[M+NH4]+ 368.12409 189.9
[M+K]+ 389.05343 177.3
[M+H-H2O]+ 333.08753 173.8
[M+HCOO]- 395.08847 199.7
[M+CH3COO]- 409.10412 207.7
[M+Na-2H]- 371.06494 184.8
[M]+ 350.08972 180.1
[M]- 350.09082 180.1
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.