CID 2321138

4-oxo-3-phenoxy-2-(trifluoromethyl)-4h-chromen-7-yl 4-chlorobutanoate

Structural Information

Molecular Formula
C20H14ClF3O5
SMILES
C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)OC(=O)CCCCl)C(F)(F)F
InChI
InChI=1S/C20H14ClF3O5/c21-10-4-7-16(25)27-13-8-9-14-15(11-13)29-19(20(22,23)24)18(17(14)26)28-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKey
RNHCBDMPEWVBPJ-UHFFFAOYSA-N
Compound name
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 4-chlorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0482 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05548 193.1
[M+Na]+ 449.03742 203.4
[M-H]- 425.04092 197.8
[M+NH4]+ 444.08202 203.7
[M+K]+ 465.01136 198.8
[M+H-H2O]+ 409.04546 182.5
[M+HCOO]- 471.04640 205.2
[M+CH3COO]- 485.06205 222.9
[M+Na-2H]- 447.02287 196.5
[M]+ 426.04765 198.8
[M]- 426.04875 198.8
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.