CID 135600298

126743-86-0

Structural Information

Molecular Formula

C₁₈H₂₀FN₅O₂

SMILES

CN(C)CC1=NC2=C(C3CCCN3C(=O)N2C4=CC=C(C=C4)F)C(=O)N1

InChI

InChI=1S/C18H20FN5O2/c1-22(2)10-14-20-16-15(17(25)21-14)13-4-3-9-23(13)18(26)24(16)12-7-5-11(19)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,21,25)

InChIKey

KDRFJEVMGLBNHR-UHFFFAOYSA-N

Compound name

11-[(dimethylamino)methyl]-8-(4-fluorophenyl)-6,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-7,13-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.1601 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.167376	185.9
[M+Na]+	380.149318	194.8
[M-H]-	356.152824	188.1
[M+NH4]+	375.193923	196.8
[M+K]+	396.123258	188.4
[M+H-H2O]+	340.157360	174.5
[M+HCOO]-	402.158301	198.9
[M+CH3COO]-	416.173951	194.5
[M+Na-2H]-	378.134766	186.2
[M]+	357.15955142	183.9
[M]-	357.16064858	183.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.