CID 485914

6-chloro-4-(2-thiazol-5-ylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H6ClF3N2O2S
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)(C#CC3=CN=CS3)C(F)(F)F
InChI
InChI=1S/C14H6ClF3N2O2S/c15-8-1-2-11-10(5-8)13(14(16,17)18,22-12(21)20-11)4-3-9-6-19-7-23-9/h1-2,5-7H,(H,20,21)
InChIKey
VKTGTLCCZHSYAW-UHFFFAOYSA-N
Compound name
6-chloro-4-[2-(1,3-thiazol-5-yl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

357.97906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.98634 174.1
[M+Na]+ 380.96828 188.1
[M-H]- 356.97178 173.2
[M+NH4]+ 376.01288 187.0
[M+K]+ 396.94222 179.3
[M+H-H2O]+ 340.97632 159.8
[M+HCOO]- 402.97726 173.9
[M+CH3COO]- 416.99291 182.4
[M+Na-2H]- 378.95373 175.0
[M]+ 357.97851 168.0
[M]- 357.97961 168.0
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.