CID 3065850

109142-55-4

Structural Information

Molecular Formula
C16H16F3N3O4
SMILES
C1CN(CCN1C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F)O
InChI
InChI=1S/C16H16F3N3O4/c17-1-2-21-8-10(16(24)25)15(23)9-7-11(18)14(12(19)13(9)21)20-3-5-22(26)6-4-20/h7-8,26H,1-6H2,(H,24,25)
InChIKey
ITGDYWPJYPPOQP-UHFFFAOYSA-N
Compound name
6,8-difluoro-1-(2-fluoroethyl)-7-(4-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

371.10928 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11656 184.8
[M+Na]+ 394.09850 194.2
[M-H]- 370.10200 182.2
[M+NH4]+ 389.14310 192.8
[M+K]+ 410.07244 187.8
[M+H-H2O]+ 354.10654 172.7
[M+HCOO]- 416.10748 193.4
[M+CH3COO]- 430.12313 214.9
[M+Na-2H]- 392.08395 183.0
[M]+ 371.10873 180.2
[M]- 371.10983 180.2
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