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)-4-pyridinyl]-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]+ 414.142376 195.5
[M+Na]+ 436.124318 204.3
[M-H]- 412.127824 197.7
[M+NH4]+ 431.168923 205.9
[M+K]+ 452.098258 196.5
[M+H-H2O]+ 396.132360 183.4
[M+HCOO]- 458.133301 208.9
[M+CH3COO]- 472.148951 203.2
[M+Na-2H]- 434.109766 194.4
[M]+ 413.13455142 191.2
[M]- 413.13564858 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.