CID 485921

Chembl17388

Structural Information

Molecular Formula
C16H7F5N2O2
SMILES
C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3F)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C16H7F5N2O2/c17-10-4-5-11-12(13(10)18)15(16(19,20)21,25-14(24)23-11)7-6-9-3-1-2-8-22-9/h1-5,8H,(H,23,24)
InChIKey
HXCONNSLYDCFNZ-UHFFFAOYSA-N
Compound name
5,6-difluoro-4-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.04276 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05004 173.2
[M+Na]+ 377.03198 185.9
[M-H]- 353.03548 168.9
[M+NH4]+ 372.07658 182.6
[M+K]+ 393.00592 177.1
[M+H-H2O]+ 337.04002 154.7
[M+HCOO]- 399.04096 177.8
[M+CH3COO]- 413.05661 180.1
[M+Na-2H]- 375.01743 176.0
[M]+ 354.04221 160.5
[M]- 354.04331 160.5
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.