CID 485928

Chembl17477

Structural Information

Molecular Formula
C12H11ClF3NO3
SMILES
CCCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C12H11ClF3NO3/c1-2-5-19-11(12(14,15)16)8-6-7(13)3-4-9(8)17-10(18)20-11/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKey
RYYTWDNUFDCWNG-UHFFFAOYSA-N
Compound name
6-chloro-4-propoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.03796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04524 161.5
[M+Na]+ 332.02718 172.0
[M-H]- 308.03068 160.3
[M+NH4]+ 327.07178 177.3
[M+K]+ 348.00112 167.7
[M+H-H2O]+ 292.03522 153.8
[M+HCOO]- 354.03616 169.9
[M+CH3COO]- 368.05181 198.6
[M+Na-2H]- 330.01263 167.6
[M]+ 309.03741 161.0
[M]- 309.03851 161.0
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

No patent data available for this compound.