CID 469555

Pd119977

Structural Information

Molecular Formula
C18H17F2N3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CC5CC4CN5)F)C(=O)O
InChI
InChI=1S/C18H17F2N3O3/c19-13-4-11-15(14(20)16(13)22-6-8-3-10(22)5-21-8)23(9-1-2-9)7-12(17(11)24)18(25)26/h4,7-10,21H,1-3,5-6H2,(H,25,26)
InChIKey
AHPALVNYJYICFF-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

361.1238 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13108 183.3
[M+Na]+ 384.11302 194.7
[M-H]- 360.11652 185.7
[M+NH4]+ 379.15762 192.3
[M+K]+ 400.08696 185.2
[M+H-H2O]+ 344.12106 175.1
[M+HCOO]- 406.12200 193.5
[M+CH3COO]- 420.13765 191.6
[M+Na-2H]- 382.09847 179.3
[M]+ 361.12325 182.8
[M]- 361.12435 182.8
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