CID 465550

Pd 120683

Structural Information

Molecular Formula
C19H19F2N3O3
SMILES
CN1CC2CC1CN2C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C19H19F2N3O3/c1-22-6-11-4-10(22)7-23(11)17-14(20)5-12-16(15(17)21)24(9-2-3-9)8-13(18(12)25)19(26)27/h5,8-11H,2-4,6-7H2,1H3,(H,26,27)
InChIKey
ITXLERDKFZOJPO-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

375.13943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14671 189.8
[M+Na]+ 398.12865 201.9
[M-H]- 374.13215 193.5
[M+NH4]+ 393.17325 199.1
[M+K]+ 414.10259 192.8
[M+H-H2O]+ 358.13669 181.3
[M+HCOO]- 420.13763 200.8
[M+CH3COO]- 434.15328 198.4
[M+Na-2H]- 396.11410 184.8
[M]+ 375.13888 191.5
[M]- 375.13998 191.5
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