CID 485916

Chembl17518

Structural Information

Molecular Formula
C16H8F4N2O2
SMILES
C1=CC(=CN=C1)C#CC2(C3=C(C=CC(=C3)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C16H8F4N2O2/c17-11-3-4-13-12(8-11)15(16(18,19)20,24-14(23)22-13)6-5-10-2-1-7-21-9-10/h1-4,7-9H,(H,22,23)
InChIKey
UTBRNMQRKHKHNP-UHFFFAOYSA-N
Compound name
6-fluoro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.0522 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05948 171.8
[M+Na]+ 359.04142 183.8
[M-H]- 335.04492 168.4
[M+NH4]+ 354.08602 181.7
[M+K]+ 375.01536 175.1
[M+H-H2O]+ 319.04946 153.8
[M+HCOO]- 381.05040 177.3
[M+CH3COO]- 395.06605 178.9
[M+Na-2H]- 357.02687 175.7
[M]+ 336.05165 159.8
[M]- 336.05275 159.8
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

No patent data available for this compound.