CID 54692340

Schembl4746289

Structural Information

Molecular Formula
C17H16FN3O3
SMILES
C1CNC(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C17H16FN3O3/c18-11-3-1-10(2-4-11)9-20-7-8-21-12-5-6-19-16(23)13(12)15(22)14(21)17(20)24/h1-4,22H,5-9H2,(H,19,23)
InChIKey
BVHHLOZZTNDFMK-UHFFFAOYSA-N
Compound name
11-[(4-fluorophenyl)methyl]-8-hydroxy-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

329.11758 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12486 177.4
[M+Na]+ 352.10680 186.0
[M-H]- 328.11030 178.0
[M+NH4]+ 347.15140 189.7
[M+K]+ 368.08074 178.8
[M+H-H2O]+ 312.11484 167.6
[M+HCOO]- 374.11578 187.8
[M+CH3COO]- 388.13143 185.9
[M+Na-2H]- 350.09225 177.0
[M]+ 329.11703 172.2
[M]- 329.11813 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe