CID 11680737

154093-72-8

Structural Information

Molecular Formula
C13H9F2NO4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O)F)F)C(=O)O
InChI
InChI=1S/C13H9F2NO4/c14-8-3-6-10(12(18)9(8)15)16(5-1-2-5)4-7(11(6)17)13(19)20/h3-5,18H,1-2H2,(H,19,20)
InChIKey
NTWOKQCCNHKEIU-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,7-difluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

281.04996 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.05724 155.3
[M+Na]+ 304.03918 168.5
[M-H]- 280.04268 158.5
[M+NH4]+ 299.08378 165.6
[M+K]+ 320.01312 162.0
[M+H-H2O]+ 264.04722 147.0
[M+HCOO]- 326.04816 172.3
[M+CH3COO]- 340.06381 200.2
[M+Na-2H]- 302.02463 157.6
[M]+ 281.04941 157.4
[M]- 281.05051 157.4
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