CID 475477

Chembl111413

Structural Information

Molecular Formula
C14H11F3N2O2
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)N)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H11F3N2O2/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,1-2,18H2,(H,19,20)
InChIKey
VDIITAKKODSJCW-UHFFFAOYSA-N
Compound name
6-amino-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

296.07727 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08455 158.9
[M+Na]+ 319.06649 175.1
[M-H]- 295.06999 160.7
[M+NH4]+ 314.11109 169.2
[M+K]+ 335.04043 165.6
[M+H-H2O]+ 279.07453 147.0
[M+HCOO]- 341.07547 168.6
[M+CH3COO]- 355.09112 207.4
[M+Na-2H]- 317.05194 164.4
[M]+ 296.07672 151.4
[M]- 296.07782 151.4
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