CID 118753439

Chembl3542289

Structural Information

Molecular Formula
C23H16FN5O2
SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=[N+](C=C4)[O-])C5=CN=C[N+](=C5)[O-]
InChI
InChI=1S/C23H16FN5O2/c24-20-6-2-5-19-21(20)22(25)27-23(19,17-7-9-28(30)10-8-17)18-4-1-3-15(11-18)16-12-26-14-29(31)13-16/h1-14H,(H2,25,27)
InChIKey
VQOUHVIJJPPFHV-UHFFFAOYSA-N
Compound name
7-fluoro-3-(1-oxidopyridin-1-ium-4-yl)-3-[3-(1-oxidopyrimidin-1-ium-5-yl)phenyl]isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1288 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.136076 199.1
[M+Na]+ 436.118018 206.2
[M-H]- 412.121524 204.5
[M+NH4]+ 431.162623 204.7
[M+K]+ 452.091958 188.0
[M+H-H2O]+ 396.126060 193.3
[M+HCOO]- 458.127001 214.1
[M+CH3COO]- 472.142651 208.8
[M+Na-2H]- 434.103466 206.7
[M]+ 413.12825142 191.8
[M]- 413.12934858 191.8
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.