CID 478988

Schembl5549146

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCN)F)C(=O)O
InChI
InChI=1S/C17H20FN3O3/c18-13-7-11-15(8-14(13)20-6-2-1-5-19)21(10-3-4-10)9-12(16(11)22)17(23)24/h7-10,20H,1-6,19H2,(H,23,24)
InChIKey
BUSCLYMGBMKUBP-UHFFFAOYSA-N
Compound name
7-(4-aminobutylamino)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
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 173.5
[M+Na]+ 356.13808 183.1
[M-H]- 332.14158 177.7
[M+NH4]+ 351.18268 181.4
[M+K]+ 372.11202 175.9
[M+H-H2O]+ 316.14612 164.9
[M+HCOO]- 378.14706 193.1
[M+CH3COO]- 392.16271 217.4
[M+Na-2H]- 354.12353 175.5
[M]+ 333.14831 175.8
[M]- 333.14941 175.8
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