CID 6446220

2-propenoic acid, 3-(2-furanyl)-2-methyl-, 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C17H12N2O5
SMILES
C/C(=C\C1=CC=CO1)/C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O5/c1-11(10-13-5-3-9-23-13)17(20)24-16-14(19(21)22)7-6-12-4-2-8-18-15(12)16/h2-10H,1H3/b11-10+
InChIKey
DGKBTQMGMYYWMT-ZHACJKMWSA-N
Compound name
(7-nitroquinolin-8-yl) (E)-3-(furan-2-yl)-2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07462 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.081896 172.6
[M+Na]+ 347.063838 179.5
[M-H]- 323.067344 180.2
[M+NH4]+ 342.108443 185.3
[M+K]+ 363.037778 173.2
[M+H-H2O]+ 307.071880 168.6
[M+HCOO]- 369.072821 195.4
[M+CH3COO]- 383.088471 199.6
[M+Na-2H]- 345.049286 179.1
[M]+ 324.07407142 175.3
[M]- 324.07516858 175.3
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.