CID 475386

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

Structural Information

Molecular Formula
C17H16F3NO2
SMILES
CC(C)C1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C17H16F3NO2/c1-10(2)12-5-6-14-13(9-12)16(17(18,19)20,23-15(22)21-14)8-7-11-3-4-11/h5-6,9-11H,3-4H2,1-2H3,(H,21,22)
InChIKey
VNESWMGUGFPNPL-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-propan-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

323.1133 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12058 165.6
[M+Na]+ 346.10252 181.3
[M-H]- 322.10602 167.6
[M+NH4]+ 341.14712 175.5
[M+K]+ 362.07646 171.8
[M+H-H2O]+ 306.11056 153.5
[M+HCOO]- 368.11150 173.3
[M+CH3COO]- 382.12715 211.9
[M+Na-2H]- 344.08797 169.4
[M]+ 323.11275 159.9
[M]- 323.11385 159.9
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.