CID 118753383

Chembl3542220

Structural Information

Molecular Formula

C₂₃H₁₆FN₅O

SMILES

C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=[N+](C=C4)[O-])C5=CN=CN=C5

InChI

InChI=1S/C23H16FN5O/c24-20-6-2-5-19-21(20)22(25)28-23(19,17-7-9-29(30)10-8-17)18-4-1-3-15(11-18)16-12-26-14-27-13-16/h1-14H,(H2,25,28)

InChIKey

WWDAOWSUJIRCSX-UHFFFAOYSA-N

Compound name

7-fluoro-3-(1-oxidopyridin-1-ium-4-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 397.13388 Da
Monoisotopic Mass: 1.6
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]+	398.141156	194.3
[M+Na]+	420.123098	203.2
[M-H]-	396.126604	200.8
[M+NH4]+	415.167703	202.0
[M+K]+	436.097038	189.2
[M+H-H2O]+	380.131140	184.2
[M+HCOO]-	442.132081	211.1
[M+CH3COO]-	456.147731	214.0
[M+Na-2H]-	418.108546	200.6
[M]+	397.13333142	189.5
[M]-	397.13442858	189.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.