CID 485931

Chembl17902

Structural Information

Molecular Formula
C13H11ClF3NO3
SMILES
C1CC1COC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C13H11ClF3NO3/c14-8-3-4-10-9(5-8)12(13(15,16)17,21-11(19)18-10)20-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,18,19)
InChIKey
MGSRLEAALLUERU-UHFFFAOYSA-N
Compound name
6-chloro-4-(cyclopropylmethoxy)-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04524 163.0
[M+Na]+ 344.02718 174.0
[M-H]- 320.03068 165.2
[M+NH4]+ 339.07178 173.2
[M+K]+ 360.00112 169.4
[M+H-H2O]+ 304.03522 154.4
[M+HCOO]- 366.03616 171.1
[M+CH3COO]- 380.05181 202.6
[M+Na-2H]- 342.01263 168.6
[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

literature stripe

Patent stripe

No patent data available for this compound.