CID 6447413

Brn 4589919

Structural Information

Molecular Formula
C18H16N4O5
SMILES
CC(=O)OC1=C(C(=O)N(C2=CC=CC=C21)C)/C=C/C3=NC=C(N3C)[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O5/c1-11(23)27-17-12-6-4-5-7-14(12)20(2)18(24)13(17)8-9-15-19-10-16(21(15)3)22(25)26/h4-10H,1-3H3/b9-8+
InChIKey
AEUFUTVPZXRTOF-CMDGGOBGSA-N
Compound name
[1-methyl-3-[(E)-2-(1-methyl-5-nitroimidazol-2-yl)ethenyl]-2-oxoquinolin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11206 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11934 184.7
[M+Na]+ 391.10128 194.8
[M-H]- 367.10478 190.3
[M+NH4]+ 386.14588 195.2
[M+K]+ 407.07522 185.8
[M+H-H2O]+ 351.10932 179.6
[M+HCOO]- 413.11026 206.3
[M+CH3COO]- 427.12591 211.1
[M+Na-2H]- 389.08673 189.1
[M]+ 368.11151 189.3
[M]- 368.11261 189.3
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.