CID 71289877

Ops-2071

Structural Information

Molecular Formula
C20H15FN4O3
SMILES
CC1=C2C(=CC(=C1C3=CC(=C(N=C3)N)C#N)F)C(=O)C(=CN2C4CC4)C(=O)O
InChI
InChI=1S/C20H15FN4O3/c1-9-16(11-4-10(6-22)19(23)24-7-11)15(21)5-13-17(9)25(12-2-3-12)8-14(18(13)26)20(27)28/h4-5,7-8,12H,2-3H2,1H3,(H2,23,24)(H,27,28)
InChIKey
DTSKYQBTFHFYAZ-UHFFFAOYSA-N
Compound name
7-(6-amino-5-cyanopyridin-3-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

38
Patents

378.11282 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12010 190.2
[M+Na]+ 401.10204 207.8
[M-H]- 377.10554 196.1
[M+NH4]+ 396.14664 195.9
[M+K]+ 417.07598 195.7
[M+H-H2O]+ 361.11008 177.0
[M+HCOO]- 423.11102 205.7
[M+CH3COO]- 437.12667 199.3
[M+Na-2H]- 399.08749 190.8
[M]+ 378.11227 188.9
[M]- 378.11337 188.9
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