CID 1319282

7-[(2-chlorobenzyl)oxy]-4-(trifluoromethyl)-2h-chromen-2-one

Structural Information

Molecular Formula
C17H10ClF3O3
SMILES
C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F)Cl
InChI
InChI=1S/C17H10ClF3O3/c18-14-4-2-1-3-10(14)9-23-11-5-6-12-13(17(19,20)21)8-16(22)24-15(12)7-11/h1-8H,9H2
InChIKey
QDVSNXZBIRVHPO-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

354.02707 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.03435 174.8
[M+Na]+ 377.01629 187.0
[M-H]- 353.01979 180.0
[M+NH4]+ 372.06089 188.8
[M+K]+ 392.99023 181.5
[M+H-H2O]+ 337.02433 165.1
[M+HCOO]- 399.02527 188.4
[M+CH3COO]- 413.04092 210.4
[M+Na-2H]- 375.00174 180.7
[M]+ 354.02652 178.1
[M]- 354.02762 178.1
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

patents stripe