CID 1336864

Mls000574375

Structural Information

Molecular Formula
C20H16N2O5
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C)C(=O)OCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H16N2O5/c1-12-5-3-8-16-17(9-13(2)21-19(12)16)20(24)27-11-18(23)14-6-4-7-15(10-14)22(25)26/h3-10H,11H2,1-2H3
InChIKey
ROJQNKHIIYUUAJ-UHFFFAOYSA-N
Compound name
[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

364.10593 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.113206 183.7
[M+Na]+ 387.095148 189.9
[M-H]- 363.098654 190.1
[M+NH4]+ 382.139753 194.3
[M+K]+ 403.069088 182.3
[M+H-H2O]+ 347.103190 178.5
[M+HCOO]- 409.104131 204.0
[M+CH3COO]- 423.119781 211.8
[M+Na-2H]- 385.080596 188.3
[M]+ 364.10538142 185.5
[M]- 364.10647858 185.5
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.