CID 135410954

Chembl209488

Structural Information

Molecular Formula
C18H14FN3O3
SMILES
COC1=C2CN(C(=O)C2=C(C3=NC=CN=C13)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C18H14FN3O3/c1-25-17-12-9-22(8-10-2-4-11(19)5-3-10)18(24)13(12)16(23)14-15(17)21-7-6-20-14/h2-7,23H,8-9H2,1H3
InChIKey
BAJWLNLSCCLHBD-UHFFFAOYSA-N
Compound name
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinoxalin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

339.10193 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10921 179.2
[M+Na]+ 362.09115 190.5
[M-H]- 338.09465 182.2
[M+NH4]+ 357.13575 192.1
[M+K]+ 378.06509 183.9
[M+H-H2O]+ 322.09919 168.7
[M+HCOO]- 384.10013 194.9
[M+CH3COO]- 398.11578 189.5
[M+Na-2H]- 360.07660 181.6
[M]+ 339.10138 181.0
[M]- 339.10248 181.0
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