CID 469553

Pd117579

Structural Information

Molecular Formula
C18H19F2N3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCC(C4)CN)F)C(=O)O
InChI
InChI=1S/C18H19F2N3O3/c19-13-5-11-15(14(20)16(13)22-4-3-9(6-21)7-22)23(10-1-2-10)8-12(17(11)24)18(25)26/h5,8-10H,1-4,6-7,21H2,(H,25,26)
InChIKey
AZURXMGITRDFMD-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

67
Patents

363.13943 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14671 181.1
[M+Na]+ 386.12865 191.8
[M-H]- 362.13215 185.9
[M+NH4]+ 381.17325 188.4
[M+K]+ 402.10259 183.5
[M+H-H2O]+ 346.13669 171.7
[M+HCOO]- 408.13763 196.0
[M+CH3COO]- 422.15328 219.5
[M+Na-2H]- 384.11410 177.8
[M]+ 363.13888 180.1
[M]- 363.13998 180.1
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