CID 485913

Chembl17627

Structural Information

Molecular Formula
C15H7ClF3NO2S
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)(C#CC3=CSC=C3)C(F)(F)F
InChI
InChI=1S/C15H7ClF3NO2S/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
GKKRHTMDKHNTOK-UHFFFAOYSA-N
Compound name
6-chloro-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

356.98383 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.99111 176.9
[M+Na]+ 379.97305 191.0
[M-H]- 355.97655 177.4
[M+NH4]+ 375.01765 191.2
[M+K]+ 395.94699 181.5
[M+H-H2O]+ 339.98109 163.6
[M+HCOO]- 401.98203 177.7
[M+CH3COO]- 415.99768 185.5
[M+Na-2H]- 377.95850 177.5
[M]+ 356.98328 170.8
[M]- 356.98438 170.8
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.