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

literature stripe

Patent stripe

patents stripe