CID 118753406

Chembl3542251

Structural Information

Molecular Formula
C22H18F3N3O2
SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C(CO)O
InChI
InChI=1S/C22H18F3N3O2/c23-16-6-2-5-15-19(16)21(26)28-22(15,14-7-8-27-17(10-14)20(24)25)13-4-1-3-12(9-13)18(30)11-29/h1-10,18,20,29-30H,11H2,(H2,26,28)
InChIKey
DSPCXWHHXBALGZ-UHFFFAOYSA-N
Compound name
1-[3-[3-amino-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoroisoindol-1-yl]phenyl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1351 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14238 195.5
[M+Na]+ 436.12432 204.3
[M-H]- 412.12782 197.7
[M+NH4]+ 431.16892 205.9
[M+K]+ 452.09826 196.5
[M+H-H2O]+ 396.13236 183.4
[M+HCOO]- 458.13330 208.9
[M+CH3COO]- 472.14895 203.2
[M+Na-2H]- 434.10977 194.4
[M]+ 413.13455 191.2
[M]- 413.13565 191.2
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.