CID 485933

Chembl277578

Structural Information

Molecular Formula
C16H11ClF3NO3
SMILES
C1=CC=C(C=C1)COC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C16H11ClF3NO3/c17-11-6-7-13-12(8-11)15(16(18,19)20,24-14(22)21-13)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22)
InChIKey
AJHHHELOAOLGAL-UHFFFAOYSA-N
Compound name
6-chloro-4-phenylmethoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.03796 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04524 175.9
[M+Na]+ 380.02718 186.1
[M-H]- 356.03068 177.7
[M+NH4]+ 375.07178 189.2
[M+K]+ 396.00112 180.4
[M+H-H2O]+ 340.03522 165.9
[M+HCOO]- 402.03616 184.2
[M+CH3COO]- 416.05181 206.5
[M+Na-2H]- 378.01263 181.9
[M]+ 357.03741 174.5
[M]- 357.03851 174.5
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

No patent data available for this compound.