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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14116 194.3
[M+Na]+ 420.12310 203.2
[M-H]- 396.12660 200.8
[M+NH4]+ 415.16770 202.0
[M+K]+ 436.09704 189.2
[M+H-H2O]+ 380.13114 184.2
[M+HCOO]- 442.13208 211.1
[M+CH3COO]- 456.14773 214.0
[M+Na-2H]- 418.10855 200.6
[M]+ 397.13333 189.5
[M]- 397.13443 189.5
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

No patent data available for this compound.