CID 49773869

Dichloro-cyclopropyl-6-fluoro-5-piperazin-1-yl-[?]one

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
C1CC1N2C=C(C(C3=CC(=C(C=C32)N4CCNCC4)F)O)C(=O)O
InChI
InChI=1S/C17H20FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,16,19,22H,1-6H2,(H,23,24)
InChIKey
KYDHHQPEUCVMGV-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-4-hydroxy-7-piperazin-1-yl-4H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

333.14886 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 182.5
[M+Na]+ 356.13808 190.0
[M-H]- 332.14158 183.6
[M+NH4]+ 351.18268 186.4
[M+K]+ 372.11202 182.0
[M+H-H2O]+ 316.14612 172.4
[M+HCOO]- 378.14706 190.7
[M+CH3COO]- 392.16271 188.9
[M+Na-2H]- 354.12353 181.4
[M]+ 333.14831 177.0
[M]- 333.14941 177.0
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