CID 485925

Chembl277502

Structural Information

Molecular Formula
C15H6F5NO2S
SMILES
C1=CSC(=C1)C#CC2(C3=C(C=CC(=C3F)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C15H6F5NO2S/c16-9-3-4-10-11(12(9)17)14(15(18,19)20,23-13(22)21-10)6-5-8-2-1-7-24-8/h1-4,7H,(H,21,22)
InChIKey
IVYSIAURPZMBOQ-UHFFFAOYSA-N
Compound name
5,6-difluoro-4-(2-thiophen-2-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.00394 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.01122 173.3
[M+Na]+ 381.99316 187.1
[M-H]- 357.99666 171.4
[M+NH4]+ 377.03776 186.6
[M+K]+ 397.96710 178.7
[M+H-H2O]+ 342.00120 157.9
[M+HCOO]- 404.00214 176.3
[M+CH3COO]- 418.01779 181.4
[M+Na-2H]- 379.97861 172.8
[M]+ 359.00339 163.6
[M]- 359.00449 163.6
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.