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

literature stripe

Patent stripe

patents stripe