CID 461446

Pd 115896

Structural Information

Molecular Formula
C19H21F2N3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCC4(C3)CCNC4)F)C(=O)O
InChI
InChI=1S/C19H21F2N3O3/c1-2-23-8-12(18(26)27)17(25)11-7-13(20)16(14(21)15(11)23)24-6-4-19(10-24)3-5-22-9-19/h7-8,22H,2-6,9-10H2,1H3,(H,26,27)
InChIKey
NVVIXKGACSGLKH-UHFFFAOYSA-N
Compound name
7-(2,7-diazaspiro[4.4]nonan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
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 187.8
[M+Na]+ 400.14432 196.8
[M-H]- 376.14782 189.3
[M+NH4]+ 395.18892 201.5
[M+K]+ 416.11826 189.8
[M+H-H2O]+ 360.15236 178.2
[M+HCOO]- 422.15330 198.2
[M+CH3COO]- 436.16895 196.1
[M+Na-2H]- 398.12977 183.2
[M]+ 377.15455 182.6
[M]- 377.15565 182.6
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