CID 477123

4-but-3-enyl-6-chloro-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C13H11ClF3NO2
SMILES
C=CCCC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C13H11ClF3NO2/c1-2-3-6-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)20-12/h2,4-5,7H,1,3,6H2,(H,18,19)
InChIKey
QRKPFNCECOOFKA-UHFFFAOYSA-N
Compound name
4-but-3-enyl-6-chloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

305.04303 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05031 162.4
[M+Na]+ 328.03225 172.8
[M-H]- 304.03575 160.9
[M+NH4]+ 323.07685 178.3
[M+K]+ 344.00619 167.0
[M+H-H2O]+ 288.04029 154.6
[M+HCOO]- 350.04123 170.3
[M+CH3COO]- 364.05688 198.7
[M+Na-2H]- 326.01770 167.7
[M]+ 305.04248 159.9
[M]- 305.04358 159.9
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

patents stripe