CID 477114

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

Structural Information

Molecular Formula
C17H8ClF3N2O4
SMILES
C1=CC=C(C(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C17H8ClF3N2O4/c18-11-5-6-13-12(9-11)16(17(19,20)21,27-15(24)22-13)8-7-10-3-1-2-4-14(10)23(25)26/h1-6,9H,(H,22,24)
InChIKey
ZGKJYDCWXPPXBA-UHFFFAOYSA-N
Compound name
6-chloro-4-[2-(2-nitrophenyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.01248 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01976 187.8
[M+Na]+ 419.00170 198.8
[M-H]- 395.00520 186.9
[M+NH4]+ 414.04630 196.8
[M+K]+ 434.97564 186.3
[M+H-H2O]+ 379.00974 176.4
[M+HCOO]- 441.01068 192.0
[M+CH3COO]- 455.02633 212.4
[M+Na-2H]- 416.98715 192.5
[M]+ 396.01193 178.2
[M]- 396.01303 178.2
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.