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

literature stripe

Patent stripe

patents stripe