CID 118753390

Chembl3542228

Structural Information

Molecular Formula
C24H16F3N5O
SMILES
C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=[N+](C=C4)[O-])C(F)F)C5=CN=CN=C5
InChI
InChI=1S/C24H16F3N5O/c25-19-6-2-5-18-21(19)23(28)31-24(18,17-7-8-32(33)20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,31)/t24-/m0/s1
InChIKey
UNSNINDRKQJMGU-DEOSSOPVSA-N
Compound name
(3S)-3-[2-(difluoromethyl)-1-oxidopyridin-1-ium-4-yl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.1307 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.13798 203.8
[M+Na]+ 470.11992 213.0
[M-H]- 446.12342 208.0
[M+NH4]+ 465.16452 209.6
[M+K]+ 486.09386 198.3
[M+H-H2O]+ 430.12796 192.2
[M+HCOO]- 492.12890 217.2
[M+CH3COO]- 506.14455 223.8
[M+Na-2H]- 468.10537 207.0
[M]+ 447.13015 197.5
[M]- 447.13125 197.5
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.