CID 475398

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

Structural Information

Molecular Formula
C20H14F3NO2
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)C4=CC=CC=C4)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C20H14F3NO2/c21-20(22,23)19(11-10-13-6-7-13)16-12-15(14-4-2-1-3-5-14)8-9-17(16)24-18(25)26-19/h1-5,8-9,12-13H,6-7H2,(H,24,25)
InChIKey
ZRUDDAIDEDUTCX-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

357.09766 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10494 176.8
[M+Na]+ 380.08688 193.1
[M-H]- 356.09038 180.6
[M+NH4]+ 375.13148 184.8
[M+K]+ 396.06082 181.6
[M+H-H2O]+ 340.09492 163.0
[M+HCOO]- 402.09586 185.6
[M+CH3COO]- 416.11151 185.6
[M+Na-2H]- 378.07233 181.4
[M]+ 357.09711 170.0
[M]- 357.09821 170.0
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