CID 475483

Chembl111492

Structural Information

Molecular Formula
C16H13F3N2O3
SMILES
CC(=O)NC1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C16H13F3N2O3/c1-9(22)20-11-4-5-13-12(8-11)15(16(17,18)19,24-14(23)21-13)7-6-10-2-3-10/h4-5,8,10H,2-3H2,1H3,(H,20,22)(H,21,23)
InChIKey
GEXMVGJMVKSGDP-UHFFFAOYSA-N
Compound name
N-[4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.08783 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09511 169.3
[M+Na]+ 361.07705 184.6
[M-H]- 337.08055 171.2
[M+NH4]+ 356.12165 178.1
[M+K]+ 377.05099 175.3
[M+H-H2O]+ 321.08509 157.3
[M+HCOO]- 383.08603 178.3
[M+CH3COO]- 397.10168 214.4
[M+Na-2H]- 359.06250 173.8
[M]+ 338.08728 163.3
[M]- 338.08838 163.3
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.