CID 485908

6-chloro-4-[2-(2-pyridyl)ethynyl]-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C16H8ClF3N2O2
SMILES
C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C16H8ClF3N2O2/c17-10-4-5-13-12(9-10)15(16(18,19)20,24-14(23)22-13)7-6-11-3-1-2-8-21-11/h1-5,8-9H,(H,22,23)
InChIKey
UNHDJMPLTLYTTJ-UHFFFAOYSA-N
Compound name
6-chloro-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

1
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

patents stripe