CID 486101

Schembl9254536

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
CCC1=C2C=C(C(=CN2C(=O)C(=C1)C(=O)O)F)N3CCN(CC3)C
InChI
InChI=1S/C17H20FN3O3/c1-3-11-8-12(17(23)24)16(22)21-10-13(18)15(9-14(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)
InChIKey
AJQVDTWCBXJZDR-UHFFFAOYSA-N
Compound name
1-ethyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

333.14886 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 179.5
[M+Na]+ 356.13808 188.2
[M-H]- 332.14158 180.5
[M+NH4]+ 351.18268 189.8
[M+K]+ 372.11202 182.6
[M+H-H2O]+ 316.14612 168.9
[M+HCOO]- 378.14706 191.4
[M+CH3COO]- 392.16271 211.1
[M+Na-2H]- 354.12353 179.5
[M]+ 333.14831 177.3
[M]- 333.14941 177.3
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

patents stripe