CID 475481

Chembl322813

Structural Information

Molecular Formula
C15H13F3N2O2
SMILES
CNC1=CC2=C(C=C1)NC(=O)OC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C15H13F3N2O2/c1-19-10-4-5-12-11(8-10)14(15(16,17)18,22-13(21)20-12)7-6-9-2-3-9/h4-5,8-9,19H,2-3H2,1H3,(H,20,21)
InChIKey
GKLDOEFIEUOYHQ-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-(methylamino)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.09293 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10021 162.0
[M+Na]+ 333.08215 177.9
[M-H]- 309.08565 164.1
[M+NH4]+ 328.12675 172.1
[M+K]+ 349.05609 168.4
[M+H-H2O]+ 293.09019 149.9
[M+HCOO]- 355.09113 172.0
[M+CH3COO]- 369.10678 210.4
[M+Na-2H]- 331.06760 168.0
[M]+ 310.09238 155.7
[M]- 310.09348 155.7
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

No patent data available for this compound.