CID 25199102

Chembl463631

Structural Information

Molecular Formula
C19H21N3O6
SMILES
CC1CN(CC(O1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)[N+](=O)[O-]
InChI
InChI=1S/C19H21N3O6/c1-10-7-20(8-11(2)28-10)16-6-15-13(5-17(16)22(26)27)18(23)14(19(24)25)9-21(15)12-3-4-12/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25)
InChIKey
CNZYKQXPXVUKNZ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,6-dimethylmorpholin-4-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.14304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15032 188.9
[M+Na]+ 410.13226 196.7
[M-H]- 386.13576 196.7
[M+NH4]+ 405.17686 191.4
[M+K]+ 426.10620 188.0
[M+H-H2O]+ 370.14030 183.9
[M+HCOO]- 432.14124 202.9
[M+CH3COO]- 446.15689 217.3
[M+Na-2H]- 408.11771 191.3
[M]+ 387.14249 189.9
[M]- 387.14359 189.9
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.