CID 121833

1-ethyl-7-(3-((ethylamino)methyl)-1-pyrrolidinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

Structural Information

Molecular Formula
C19H23F2N3O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CC)F
InChI
InChI=1S/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)
InChIKey
BAYYCLWCHFVRLV-UHFFFAOYSA-N
Compound name
1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

110
Patents

379.17075 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17803 189.2
[M+Na]+ 402.15997 197.8
[M-H]- 378.16347 190.8
[M+NH4]+ 397.20457 200.9
[M+K]+ 418.13391 191.7
[M+H-H2O]+ 362.16801 179.0
[M+HCOO]- 424.16895 204.0
[M+CH3COO]- 438.18460 222.7
[M+Na-2H]- 400.14542 185.9
[M]+ 379.17020 188.1
[M]- 379.17130 188.1
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

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