CID 477127

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

Structural Information

Molecular Formula
C13H13ClF3NO2
SMILES
CCCCC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C13H13ClF3NO2/c1-2-3-6-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)20-12/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKey
IHOWKMCLESPZRW-UHFFFAOYSA-N
Compound name
4-butyl-6-chloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

307.0587 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06598 163.6
[M+Na]+ 330.04792 173.7
[M-H]- 306.05142 162.1
[M+NH4]+ 325.09252 179.5
[M+K]+ 346.02186 168.5
[M+H-H2O]+ 290.05596 155.7
[M+HCOO]- 352.05690 171.3
[M+CH3COO]- 366.07255 199.5
[M+Na-2H]- 328.03337 168.9
[M]+ 307.05815 161.8
[M]- 307.05925 161.9
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