CID 478987

Schembl5544784

Structural Information

Molecular Formula
C16H18FN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)NCCCN)F)C(=O)O
InChI
InChI=1S/C16H18FN3O3/c17-12-6-10-14(7-13(12)19-5-1-4-18)20(9-2-3-9)8-11(15(10)21)16(22)23/h6-9,19H,1-5,18H2,(H,22,23)
InChIKey
ALLLWXZMJRCXKI-UHFFFAOYSA-N
Compound name
7-(3-aminopropylamino)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

319.1332 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14048 169.4
[M+Na]+ 342.12242 179.4
[M-H]- 318.12592 173.8
[M+NH4]+ 337.16702 177.9
[M+K]+ 358.09636 172.4
[M+H-H2O]+ 302.13046 161.0
[M+HCOO]- 364.13140 189.3
[M+CH3COO]- 378.14705 214.5
[M+Na-2H]- 340.10787 171.8
[M]+ 319.13265 171.4
[M]- 319.13375 171.4
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

patents stripe