CID 3051695

67681-84-9

Structural Information

Molecular Formula
C16H18ClN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)Cl)C(=O)O
InChI
InChI=1S/C16H18ClN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKey
IKDSIKIBLPIUKA-UHFFFAOYSA-N
Compound name
6-chloro-1-ethyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

335.10367 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11095 176.4
[M+Na]+ 358.09289 184.8
[M-H]- 334.09639 177.0
[M+NH4]+ 353.13749 186.6
[M+K]+ 374.06683 177.8
[M+H-H2O]+ 318.10093 167.5
[M+HCOO]- 380.10187 183.6
[M+CH3COO]- 394.11752 205.6
[M+Na-2H]- 356.07834 177.5
[M]+ 335.10312 174.8
[M]- 335.10422 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe