CID 15984046

Chembl212213

Structural Information

Molecular Formula
C19H14F2N2O3
SMILES
COC1=C2CN(C(=O)C2=C(C3=C1C=C(C=N3)F)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C19H14F2N2O3/c1-26-18-13-6-12(21)7-22-16(13)17(24)15-14(18)9-23(19(15)25)8-10-2-4-11(20)5-3-10/h2-7,24H,8-9H2,1H3
InChIKey
YSKCSWYRGDIMLM-UHFFFAOYSA-N
Compound name
3-fluoro-7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

356.09726 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10454 182.3
[M+Na]+ 379.08648 194.1
[M-H]- 355.08998 185.5
[M+NH4]+ 374.13108 196.1
[M+K]+ 395.06042 187.1
[M+H-H2O]+ 339.09452 171.7
[M+HCOO]- 401.09546 197.9
[M+CH3COO]- 415.11111 192.7
[M+Na-2H]- 377.07193 183.0
[M]+ 356.09671 183.3
[M]- 356.09781 183.3
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