CID 477112

(4r)-6-chloro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C17H9ClF3NO2
SMILES
C1=CC=C(C=C1)C#C[C@@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C17H9ClF3NO2/c18-12-6-7-14-13(10-12)16(17(19,20)21,24-15(23)22-14)9-8-11-4-2-1-3-5-11/h1-7,10H,(H,22,23)/t16-/m1/s1
InChIKey
DRPGAFHTQXUJMY-MRXNPFEDSA-N
Compound name
(4R)-6-chloro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

351.0274 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03468 176.0
[M+Na]+ 374.01662 189.0
[M-H]- 350.02012 175.3
[M+NH4]+ 369.06122 187.8
[M+K]+ 389.99056 178.7
[M+H-H2O]+ 334.02466 160.5
[M+HCOO]- 396.02560 179.6
[M+CH3COO]- 410.04125 183.9
[M+Na-2H]- 372.00207 179.7
[M]+ 351.02685 167.2
[M]- 351.02795 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.