CID 477134

6-chloro-4-ethynyl-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C11H5ClF3NO2
SMILES
C#CC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C11H5ClF3NO2/c1-2-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)18-10/h1,3-5H,(H,16,17)
InChIKey
QKFXVPYWSZJIMC-UHFFFAOYSA-N
Compound name
6-chloro-4-ethynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

274.9961 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.00338 149.6
[M+Na]+ 297.98532 163.2
[M-H]- 273.98882 147.3
[M+NH4]+ 293.02992 164.8
[M+K]+ 313.95926 155.7
[M+H-H2O]+ 257.99336 136.7
[M+HCOO]- 319.99430 154.1
[M+CH3COO]- 334.00995 198.9
[M+Na-2H]- 295.97077 155.1
[M]+ 274.99555 141.4
[M]- 274.99665 141.4
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

patents stripe