CID 485934

Chembl17489

Structural Information

Molecular Formula
C17H13ClF3NO3
SMILES
C1=CC=C(C=C1)CCOC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C17H13ClF3NO3/c18-12-6-7-14-13(10-12)16(17(19,20)21,25-15(23)22-14)24-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,22,23)
InChIKey
PRKMLGLBHGUXDB-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-phenylethoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.05362 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06090 180.6
[M+Na]+ 394.04284 190.3
[M-H]- 370.04634 182.1
[M+NH4]+ 389.08744 193.2
[M+K]+ 410.01678 184.4
[M+H-H2O]+ 354.05088 170.3
[M+HCOO]- 416.05182 188.5
[M+CH3COO]- 430.06747 209.5
[M+Na-2H]- 392.02829 186.0
[M]+ 371.05307 179.5
[M]- 371.05417 179.5
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

No patent data available for this compound.