CID 475399

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

Structural Information

Molecular Formula
C15H12F3NO2
SMILES
CC1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C15H12F3NO2/c1-9-2-5-12-11(8-9)14(15(16,17)18,21-13(20)19-12)7-6-10-3-4-10/h2,5,8,10H,3-4H2,1H3,(H,19,20)
InChIKey
MTBMZSCUASYCQH-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

295.082 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08928 158.5
[M+Na]+ 318.07122 175.2
[M-H]- 294.07472 160.8
[M+NH4]+ 313.11582 169.4
[M+K]+ 334.04516 165.7
[M+H-H2O]+ 278.07926 146.4
[M+HCOO]- 340.08020 167.6
[M+CH3COO]- 354.09585 206.1
[M+Na-2H]- 316.05667 164.1
[M]+ 295.08145 152.7
[M]- 295.08255 152.7
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