CID 3009601

1-tert-butyl-7-morpholino-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H21N3O6
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCOCC3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H21N3O6/c1-18(2,3)20-10-12(17(23)24)16(22)11-8-15(21(25)26)14(9-13(11)20)19-4-6-27-7-5-19/h8-10H,4-7H2,1-3H3,(H,23,24)
InChIKey
OONBZCLEFAZHKW-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-morpholin-4-yl-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.14304 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15032 185.1
[M+Na]+ 398.13226 190.3
[M-H]- 374.13576 189.4
[M+NH4]+ 393.17686 192.3
[M+K]+ 414.10620 184.2
[M+H-H2O]+ 358.14030 180.5
[M+HCOO]- 420.14124 197.8
[M+CH3COO]- 434.15689 210.8
[M+Na-2H]- 396.11771 191.0
[M]+ 375.14249 183.4
[M]- 375.14359 183.4
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.