CID 483606

131776-00-6

Structural Information

Molecular Formula
C19H21F2N3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21F2N3O3/c1-2-22-5-7-23(8-6-22)17-14(20)9-12-16(15(17)21)24(11-3-4-11)10-13(18(12)25)19(26)27/h9-11H,2-8H2,1H3,(H,26,27)
InChIKey
YAHXZADEQGUPRE-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

377.1551 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16238 195.0
[M+Na]+ 400.14432 205.2
[M-H]- 376.14782 198.0
[M+NH4]+ 395.18892 198.8
[M+K]+ 416.11826 196.9
[M+H-H2O]+ 360.15236 183.2
[M+HCOO]- 422.15330 205.6
[M+CH3COO]- 436.16895 221.2
[M+Na-2H]- 398.12977 192.2
[M]+ 377.15455 193.8
[M]- 377.15565 193.8
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