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]+ 351.08388 177.0
[M+Na]+ 373.06582 186.8
[M-H]- 349.06932 181.8
[M+NH4]+ 368.11042 189.7
[M+K]+ 389.03976 183.3
[M+H-H2O]+ 333.07386 165.9
[M+HCOO]- 395.07480 194.9
[M+CH3COO]- 409.09045 210.6
[M+Na-2H]- 371.05127 183.5
[M]+ 350.07605 179.1
[M]- 350.07715 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