CID 485929

Chembl17713

Structural Information

Molecular Formula
C13H13ClF3NO3
SMILES
CCCCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C13H13ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKey
QOGLTISCQFWCTN-UHFFFAOYSA-N
Compound name
4-butoxy-6-chloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.05362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06090 166.2
[M+Na]+ 346.04284 176.2
[M-H]- 322.04634 164.8
[M+NH4]+ 341.08744 181.4
[M+K]+ 362.01678 171.7
[M+H-H2O]+ 306.05088 158.3
[M+HCOO]- 368.05182 174.2
[M+CH3COO]- 382.06747 201.6
[M+Na-2H]- 344.02829 171.8
[M]+ 323.05307 166.0
[M]- 323.05417 166.0
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.