CID 479554

1-cyclopropyl-7-fluoro-4-oxo-8-perhydro-1,4-diazepin-1-yl-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O3
SMILES
C1CNCCN(C1)C2=CC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4CC4
InChI
InChI=1S/C18H20FN3O3/c19-14-10-22-15(9-16(14)21-6-1-4-20-5-7-21)12(11-2-3-11)8-13(17(22)23)18(24)25/h8-11,20H,1-7H2,(H,24,25)
InChIKey
ROBGQUINTCFVLX-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-(1,4-diazepan-1-yl)-7-fluoro-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.14886 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15614 179.2
[M+Na]+ 368.13808 186.4
[M-H]- 344.14158 183.1
[M+NH4]+ 363.18268 183.1
[M+K]+ 384.11202 183.9
[M+H-H2O]+ 328.14612 168.9
[M+HCOO]- 390.14706 190.1
[M+CH3COO]- 404.16271 186.4
[M+Na-2H]- 366.12353 179.0
[M]+ 345.14831 173.7
[M]- 345.14941 173.7
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.