CID 10388022

Chembl214371

Structural Information

Molecular Formula
C20H18FN3O5S
SMILES
CN(C)S(=O)(=O)OC1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C20H18FN3O5S/c1-23(2)30(27,28)29-19-14-4-3-9-22-17(14)18(25)16-15(19)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
InChIKey
QSPZTSNQZUHYRV-UHFFFAOYSA-N
Compound name
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

431.09512 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10240 198.4
[M+Na]+ 454.08434 208.0
[M-H]- 430.08784 203.8
[M+NH4]+ 449.12894 209.5
[M+K]+ 470.05828 203.5
[M+H-H2O]+ 414.09238 189.7
[M+HCOO]- 476.09332 210.5
[M+CH3COO]- 490.10897 229.2
[M+Na-2H]- 452.06979 200.4
[M]+ 431.09457 204.6
[M]- 431.09567 204.6
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