CID 465919

Chembl278648

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CC1(CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F)CN
InChI
InChI=1S/C19H22FN3O3/c1-19(9-21)4-5-22(10-19)16-7-15-12(6-14(16)20)17(24)13(18(25)26)8-23(15)11-2-3-11/h6-8,11H,2-5,9-10,21H2,1H3,(H,25,26)
InChIKey
AIWSQUJKUKZFDQ-UHFFFAOYSA-N
Compound name
7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

359.16452 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 183.3
[M+Na]+ 382.15374 193.7
[M-H]- 358.15724 189.3
[M+NH4]+ 377.19834 192.6
[M+K]+ 398.12768 186.7
[M+H-H2O]+ 342.16178 175.5
[M+HCOO]- 404.16272 198.7
[M+CH3COO]- 418.17837 218.1
[M+Na-2H]- 380.13919 182.0
[M]+ 359.16397 183.9
[M]- 359.16507 183.9
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