CID 475394

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

Structural Information

Molecular Formula
C15H11ClF3NO3
SMILES
COC1=CC(=CC2=C1NC(=O)OC2(C#CC3CC3)C(F)(F)F)Cl
InChI
InChI=1S/C15H11ClF3NO3/c1-22-11-7-9(16)6-10-12(11)20-13(21)23-14(10,15(17,18)19)5-4-8-2-3-8/h6-8H,2-3H2,1H3,(H,20,21)
InChIKey
UNLXKAIUAKRWRX-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclopropylethynyl)-8-methoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

345.03796 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04524 162.3
[M+Na]+ 368.02718 180.1
[M-H]- 344.03068 164.6
[M+NH4]+ 363.07178 172.4
[M+K]+ 384.00112 169.8
[M+H-H2O]+ 328.03522 151.1
[M+HCOO]- 390.03616 167.7
[M+CH3COO]- 404.05181 212.1
[M+Na-2H]- 366.01263 167.5
[M]+ 345.03741 160.0
[M]- 345.03851 160.0
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