CID 101693174

5-amino-7-(azepan-1-yl)-1-cyclopropyl-6,8-difluoro-4h-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C19H23F2N3O2
SMILES
C1CCCN(CC1)C2=C(C(=C3CC(=CN(C3=C2F)C4CC4)C(=O)O)N)F
InChI
InChI=1S/C19H23F2N3O2/c20-14-16(22)13-9-11(19(25)26)10-24(12-5-6-12)17(13)15(21)18(14)23-7-3-1-2-4-8-23/h10,12H,1-9,22H2,(H,25,26)
InChIKey
XIADACXCBGCKCI-UHFFFAOYSA-N
Compound name
5-amino-7-(azepan-1-yl)-1-cyclopropyl-6,8-difluoro-4H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.17584 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.18312 177.0
[M+Na]+ 386.16506 183.2
[M-H]- 362.16856 181.5
[M+NH4]+ 381.20966 181.9
[M+K]+ 402.13900 181.2
[M+H-H2O]+ 346.17310 166.7
[M+HCOO]- 408.17404 188.1
[M+CH3COO]- 422.18969 184.2
[M+Na-2H]- 384.15051 175.0
[M]+ 363.17529 169.2
[M]- 363.17639 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.