CID 485920

Chembl278880

Structural Information

Molecular Formula
C15H7F4NO2S
SMILES
C1=CC2=C(C=C1F)C(OC(=O)N2)(C#CC3=CSC=C3)C(F)(F)F
InChI
InChI=1S/C15H7F4NO2S/c16-10-1-2-12-11(7-10)14(15(17,18)19,22-13(21)20-12)5-3-9-4-6-23-8-9/h1-2,4,6-8H,(H,20,21)
InChIKey
GOIWYUHRYNMHRT-UHFFFAOYSA-N
Compound name
6-fluoro-4-(2-thiophen-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.01337 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02065 172.8
[M+Na]+ 364.00259 186.1
[M-H]- 340.00609 172.0
[M+NH4]+ 359.04719 186.7
[M+K]+ 379.97653 177.8
[M+H-H2O]+ 324.01063 158.0
[M+HCOO]- 386.01157 176.8
[M+CH3COO]- 400.02722 181.2
[M+Na-2H]- 361.98804 173.3
[M]+ 341.01282 163.8
[M]- 341.01392 163.8
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.