CID 16097721

Gs-9160

Structural Information

Molecular Formula
C20H18FN3O4S
SMILES
CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(=O)C
InChI
InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
InChIKey
RJWBOLLTMJMYNV-UHFFFAOYSA-N
Compound name
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

415.10022 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10750 195.8
[M+Na]+ 438.08944 205.9
[M-H]- 414.09294 201.3
[M+NH4]+ 433.13404 207.8
[M+K]+ 454.06338 200.6
[M+H-H2O]+ 398.09748 187.3
[M+HCOO]- 460.09842 207.9
[M+CH3COO]- 474.11407 226.9
[M+Na-2H]- 436.07489 197.5
[M]+ 415.09967 200.7
[M]- 415.10077 200.7
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