CID 475391

4-(2-cyclopropylethynyl)-5,6,8-trifluoro-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H7F6NO2
SMILES
C1CC1C#CC2(C3=C(C(=CC(=C3F)F)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H7F6NO2/c15-7-5-8(16)11-9(10(7)17)13(14(18,19)20,23-12(22)21-11)4-3-6-1-2-6/h5-6H,1-2H2,(H,21,22)
InChIKey
QLOYWUPRWAGMQT-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-5,6,8-trifluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

335.0381 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.04538 155.0
[M+Na]+ 358.02732 173.1
[M-H]- 334.03082 154.2
[M+NH4]+ 353.07192 164.6
[M+K]+ 374.00126 163.0
[M+H-H2O]+ 318.03536 141.0
[M+HCOO]- 380.03630 161.7
[M+CH3COO]- 394.05195 212.9
[M+Na-2H]- 356.01277 158.8
[M]+ 335.03755 146.4
[M]- 335.03865 146.4
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