CID 46205968

Chembl2177904

Structural Information

Molecular Formula
C23H16FN5
SMILES
C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=NC=C4)C5=CN=CN=C5
InChI
InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
InChIKey
JTYGZAPMRYLRCN-HSZRJFAPSA-N
Compound name
(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

381.13898 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.14626 191.8
[M+Na]+ 404.12820 202.3
[M-H]- 380.13170 199.3
[M+NH4]+ 399.17280 201.4
[M+K]+ 420.10214 192.6
[M+H-H2O]+ 364.13624 177.3
[M+HCOO]- 426.13718 209.8
[M+CH3COO]- 440.15283 200.9
[M+Na-2H]- 402.11365 196.6
[M]+ 381.13843 189.4
[M]- 381.13953 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.