CID 16072870

Chembl211634

Structural Information

Molecular Formula
C18H13FN2O2
SMILES
C1C2=C(C(=C3C(=C2)C=CC=N3)O)C(=O)N1CC4=CC=C(C=C4)F
InChI
InChI=1S/C18H13FN2O2/c19-14-5-3-11(4-6-14)9-21-10-13-8-12-2-1-7-20-16(12)17(22)15(13)18(21)23/h1-8,22H,9-10H2
InChIKey
BMUUVWUJLQRESL-UHFFFAOYSA-N
Compound name
7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

308.0961 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10338 170.5
[M+Na]+ 331.08532 181.2
[M-H]- 307.08882 174.5
[M+NH4]+ 326.12992 185.9
[M+K]+ 347.05926 174.2
[M+H-H2O]+ 291.09336 160.8
[M+HCOO]- 353.09430 187.5
[M+CH3COO]- 367.10995 181.5
[M+Na-2H]- 329.07077 173.7
[M]+ 308.09555 170.0
[M]- 308.09665 170.0
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