CID 461452

Pd125354

Structural Information

Molecular Formula
C19H22F2N4O3
SMILES
CC1CN(CCN1C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F
InChI
InChI=1S/C19H22F2N4O3/c1-9-7-24(6-5-23(9)2)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)8-11(18(12)26)19(27)28/h8-10H,3-7,22H2,1-2H3,(H,27,28)
InChIKey
GDGYSVSPMGDVFQ-UHFFFAOYSA-N
Compound name
5-amino-1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

392.166 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17328 199.1
[M+Na]+ 415.15522 210.2
[M-H]- 391.15872 202.4
[M+NH4]+ 410.19982 202.4
[M+K]+ 431.12916 201.4
[M+H-H2O]+ 375.16326 188.1
[M+HCOO]- 437.16420 210.0
[M+CH3COO]- 451.17985 228.5
[M+Na-2H]- 413.14067 194.7
[M]+ 392.16545 197.5
[M]- 392.16655 197.5
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