CID 54692333

Schembl4749017

Structural Information

Molecular Formula
C19H18FN3O3
SMILES
CC1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CC=C(C=C4)F)C
InChI
InChI=1S/C19H18FN3O3/c1-11-9-21(2)18(25)14-15(11)23-8-7-22(19(26)16(23)17(14)24)10-12-3-5-13(20)6-4-12/h3-6,9,24H,7-8,10H2,1-2H3
InChIKey
SCWYVTQXCVHYQC-UHFFFAOYSA-N
Compound name
11-[(4-fluorophenyl)methyl]-8-hydroxy-3,5-dimethyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

355.1332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.140476 185.1
[M+Na]+ 378.122418 197.9
[M-H]- 354.125924 188.7
[M+NH4]+ 373.167023 197.9
[M+K]+ 394.096358 190.6
[M+H-H2O]+ 338.130460 175.0
[M+HCOO]- 400.131401 200.4
[M+CH3COO]- 414.147051 195.5
[M+Na-2H]- 376.107866 185.3
[M]+ 355.13265142 187.3
[M]- 355.13374858 187.3
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