CID 475395

6,8-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H8Cl2F3NO2
SMILES
C1CC1C#CC2(C3=C(C(=CC(=C3)Cl)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H8Cl2F3NO2/c15-8-5-9-11(10(16)6-8)20-12(21)22-13(9,14(17,18)19)4-3-7-1-2-7/h5-7H,1-2H2,(H,20,21)
InChIKey
KNUIJNWNMCAWMR-UHFFFAOYSA-N
Compound name
6,8-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

348.9884 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99568 156.9
[M+Na]+ 371.97762 175.4
[M-H]- 347.98112 158.8
[M+NH4]+ 367.02222 167.4
[M+K]+ 387.95156 163.9
[M+H-H2O]+ 331.98566 146.6
[M+HCOO]- 393.98660 158.4
[M+CH3COO]- 408.00225 167.1
[M+Na-2H]- 369.96307 162.0
[M]+ 348.98785 154.1
[M]- 348.98895 154.1
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