CID 15318744

133210-96-5

Structural Information

Molecular Formula
C17H18ClN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)N4CCNCC4)C(=O)O
InChI
InChI=1S/C17H18ClN3O3/c18-13-8-14-11(7-15(13)20-5-3-19-4-6-20)16(22)12(17(23)24)9-21(14)10-1-2-10/h7-10,19H,1-6H2,(H,23,24)
InChIKey
CMKOKYODRILRKU-UHFFFAOYSA-N
Compound name
7-chloro-1-cyclopropyl-4-oxo-6-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

347.10367 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11095 183.6
[M+Na]+ 370.09289 193.0
[M-H]- 346.09639 187.3
[M+NH4]+ 365.13749 188.4
[M+K]+ 386.06683 184.5
[M+H-H2O]+ 330.10093 174.4
[M+HCOO]- 392.10187 191.3
[M+CH3COO]- 406.11752 191.2
[M+Na-2H]- 368.07834 183.8
[M]+ 347.10312 183.3
[M]- 347.10422 183.3
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