CID 16072871

Chembl210396

Structural Information

Molecular Formula
C21H18FN3O4
SMILES
CN(C)C(=O)OC1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H18FN3O4/c1-24(2)21(28)29-19-14-4-3-9-23-17(14)18(26)16-15(19)11-25(20(16)27)10-12-5-7-13(22)8-6-12/h3-9,26H,10-11H2,1-2H3
InChIKey
HIYJXPDDEPYXAI-UHFFFAOYSA-N
Compound name
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

395.12814 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13542 192.3
[M+Na]+ 418.11736 201.1
[M-H]- 394.12086 197.7
[M+NH4]+ 413.16196 204.3
[M+K]+ 434.09130 196.6
[M+H-H2O]+ 378.12540 182.0
[M+HCOO]- 440.12634 209.2
[M+CH3COO]- 454.14199 226.2
[M+Na-2H]- 416.10281 192.6
[M]+ 395.12759 195.2
[M]- 395.12869 195.2
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