CID 475396

4-(2-cyclopropylethynyl)-6-methoxy-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H12F3NO3
SMILES
COC1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C15H12F3NO3/c1-21-10-4-5-12-11(8-10)14(15(16,17)18,22-13(20)19-12)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3,(H,19,20)
InChIKey
FPBYXKHVUCBCEJ-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-methoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

311.07693 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08421 161.4
[M+Na]+ 334.06615 177.9
[M-H]- 310.06965 163.6
[M+NH4]+ 329.11075 171.7
[M+K]+ 350.04009 168.9
[M+H-H2O]+ 294.07419 149.3
[M+HCOO]- 356.07513 170.6
[M+CH3COO]- 370.09078 207.9
[M+Na-2H]- 332.05160 167.1
[M]+ 311.07638 156.9
[M]- 311.07748 156.9
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.