CID 485939

Chembl278961

Structural Information

Molecular Formula
C13H11ClF3NO3
SMILES
C=CCCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C13H11ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h2,4-5,7H,1,3,6H2,(H,18,19)
InChIKey
IIYXNMIOCJKVFD-UHFFFAOYSA-N
Compound name
4-but-3-enoxy-6-chloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.03796 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04524 165.0
[M+Na]+ 344.02718 175.3
[M-H]- 320.03068 163.6
[M+NH4]+ 339.07178 180.2
[M+K]+ 360.00112 170.2
[M+H-H2O]+ 304.03522 157.2
[M+HCOO]- 366.03616 173.2
[M+CH3COO]- 380.05181 200.8
[M+Na-2H]- 342.01263 170.6
[M]+ 321.03741 164.1
[M]- 321.03851 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.