CID 485941

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

Structural Information

Molecular Formula
C12H11ClF3NO4
SMILES
COCCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C12H11ClF3NO4/c1-19-4-5-20-11(12(14,15)16)8-6-7(13)2-3-9(8)17-10(18)21-11/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKey
BYBGTWYMJHBSFE-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-methoxyethoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

325.03287 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04015 163.9
[M+Na]+ 348.02209 174.2
[M-H]- 324.02559 162.7
[M+NH4]+ 343.06669 179.0
[M+K]+ 363.99603 170.6
[M+H-H2O]+ 308.03013 156.1
[M+HCOO]- 370.03107 172.5
[M+CH3COO]- 384.04672 200.8
[M+Na-2H]- 346.00754 170.3
[M]+ 325.03232 164.9
[M]- 325.03342 164.9
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

patents stripe