CID 22090817

7-((benzyloxy)methoxy)-4-(trifluoromethyl)-2h-chromen-2-one

Structural Information

Molecular Formula
C18H13F3O4
SMILES
C1=CC=C(C=C1)COCOC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F
InChI
InChI=1S/C18H13F3O4/c19-18(20,21)15-9-17(22)25-16-8-13(6-7-14(15)16)24-11-23-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKey
PNMPACFWCQYKAL-UHFFFAOYSA-N
Compound name
7-(phenylmethoxymethoxy)-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

350.0766 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.083876 177.0
[M+Na]+ 373.065818 186.8
[M-H]- 349.069324 181.8
[M+NH4]+ 368.110423 189.7
[M+K]+ 389.039758 183.3
[M+H-H2O]+ 333.073860 165.9
[M+HCOO]- 395.074801 194.9
[M+CH3COO]- 409.090451 210.6
[M+Na-2H]- 371.051266 183.5
[M]+ 350.07605142 179.1
[M]- 350.07714858 179.1
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

patents stripe