CID 23658582

6-chloro-n-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide

Structural Information

Molecular Formula
C19H11ClF3N5O2
SMILES
C1=CC(=CC(=C1)NC2=NOC3=C2C=CC(=C3C(=O)NC4=CN=CN=C4)Cl)C(F)(F)F
InChI
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
InChIKey
FEGRQUWSKADGSP-UHFFFAOYSA-N
Compound name
6-chloro-N-pyrimidin-5-yl-3-[3-(trifluoromethyl)anilino]-1,2-benzoxazole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

433.05533 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06261 195.9
[M+Na]+ 456.04455 206.9
[M-H]- 432.04805 200.7
[M+NH4]+ 451.08915 203.0
[M+K]+ 472.01849 199.8
[M+H-H2O]+ 416.05259 182.7
[M+HCOO]- 478.05353 208.8
[M+CH3COO]- 492.06918 204.8
[M+Na-2H]- 454.03000 201.2
[M]+ 433.05478 197.8
[M]- 433.05588 197.8
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