CID 17980494

528851-30-1

Structural Information

Molecular Formula
C15H16ClN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)NCCN)C(=O)O
InChI
InChI=1S/C15H16ClN3O3/c16-11-6-13-9(5-12(11)18-4-3-17)14(20)10(15(21)22)7-19(13)8-1-2-8/h5-8,18H,1-4,17H2,(H,21,22)
InChIKey
KFFLFXHSHZOQHH-UHFFFAOYSA-N
Compound name
6-(2-aminoethylamino)-7-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

321.088 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09528 168.5
[M+Na]+ 344.07722 179.4
[M-H]- 320.08072 174.0
[M+NH4]+ 339.12182 177.8
[M+K]+ 360.05116 171.8
[M+H-H2O]+ 304.08526 162.1
[M+HCOO]- 366.08620 185.4
[M+CH3COO]- 380.10185 212.6
[M+Na-2H]- 342.06267 171.5
[M]+ 321.08745 173.2
[M]- 321.08855 173.2
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