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

literature stripe

Patent stripe

patents stripe