CID 485935

Chembl17226

Structural Information

Molecular Formula
C12H9ClF3NO3
SMILES
C=CCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C12H9ClF3NO3/c1-2-5-19-11(12(14,15)16)8-6-7(13)3-4-9(8)17-10(18)20-11/h2-4,6H,1,5H2,(H,17,18)
InChIKey
KPBUSSVGLFWJOB-UHFFFAOYSA-N
Compound name
6-chloro-4-prop-2-enoxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.0223 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02958 160.3
[M+Na]+ 330.01152 171.1
[M-H]- 306.01502 159.1
[M+NH4]+ 325.05612 176.1
[M+K]+ 345.98546 166.2
[M+H-H2O]+ 290.01956 152.7
[M+HCOO]- 352.02050 168.9
[M+CH3COO]- 366.03615 197.8
[M+Na-2H]- 327.99697 166.5
[M]+ 307.02175 159.1
[M]- 307.02285 159.1
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

No patent data available for this compound.