CID 118753362

Chembl3542188

Structural Information

Molecular Formula
C24H16F3N5O2
SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=[N+](C=C4)[O-])C(F)F)C5=CN=C[N+](=C5)[O-]
InChI
InChI=1S/C24H16F3N5O2/c25-19-6-2-5-18-21(19)23(28)30-24(18,17-7-8-32(34)20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-31(33)12-15/h1-13,22H,(H2,28,30)
InChIKey
VMSPWHMGQBHTLB-UHFFFAOYSA-N
Compound name
3-[2-(difluoromethyl)-1-oxidopyridin-1-ium-4-yl]-7-fluoro-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

463.1256 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13288 207.3
[M+Na]+ 486.11482 214.6
[M-H]- 462.11832 210.4
[M+NH4]+ 481.15942 211.1
[M+K]+ 502.08876 195.9
[M+H-H2O]+ 446.12286 200.1
[M+HCOO]- 508.12380 219.0
[M+CH3COO]- 522.13945 218.2
[M+Na-2H]- 484.10027 212.0
[M]+ 463.12505 198.6
[M]- 463.12615 198.6
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.