CID 1336821

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 351.097546 179.0
[M+Na]+ 373.079488 184.8
[M-H]- 349.082994 185.2
[M+NH4]+ 368.124093 189.9
[M+K]+ 389.053428 177.3
[M+H-H2O]+ 333.087530 173.8
[M+HCOO]- 395.088471 199.7
[M+CH3COO]- 409.104121 207.7
[M+Na-2H]- 371.064936 184.8
[M]+ 350.08972142 180.1
[M]- 350.09081858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.