PubChemLite - 7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]chromen-2-one (C26H18F6O4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C(=C(C(=O)O2)CC3=CC=C(C=C3)C(F)(F)F)OCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C26H18F6O4/c1-34-19-10-11-20-22(13-19)36-24(33)21(12-15-2-6-17(7-3-15)25(27,28)29)23(20)35-14-16-4-8-18(9-5-16)26(30,31)32/h2-11,13H,12,14H2,1H3

InChIKey

FEBWJHJCRVHDRI-UHFFFAOYSA-N

Compound name

7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]chromen-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	509.11821	222.8
[M+Na]+	531.10015	233.3
[M-H]-	507.10365	226.8
[M+NH4]+	526.14475	228.8
[M+K]+	547.07409	227.4
[M+H-H2O]+	491.10819	206.9
[M+HCOO]-	553.10913	233.6
[M+CH3COO]-	567.12478	241.7
[M+Na-2H]-	529.08560	223.7
[M]+	508.11038	221.7
[M]-	508.11148	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.11821

222.8

[M+Na]+

531.10015

233.3

[M-H]-

507.10365

226.8

[M+NH4]+

526.14475

228.8

[M+K]+

547.07409

227.4

[M+H-H2O]+

491.10819

206.9

[M+HCOO]-

553.10913

233.6

[M+CH3COO]-

567.12478

241.7

[M+Na-2H]-

529.08560

223.7

[M]+

508.11038

221.7

[M]-

508.11148

221.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]chromen-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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