CID 485909

Chembl278468

Structural Information

Molecular Formula
C16H8ClF3N2O2
SMILES
C1=CC(=CN=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C16H8ClF3N2O2/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
OXQJMVDTEDZLCW-UHFFFAOYSA-N
Compound name
6-chloro-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

352.02264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02992 174.0
[M+Na]+ 375.01186 186.8
[M-H]- 351.01536 171.8
[M+NH4]+ 370.05646 184.3
[M+K]+ 390.98580 177.1
[M+H-H2O]+ 335.01990 157.4
[M+HCOO]- 397.02084 176.4
[M+CH3COO]- 411.03649 181.4
[M+Na-2H]- 372.99731 178.1
[M]+ 352.02209 165.1
[M]- 352.02319 165.1
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.