PubChemLite - 865758-47-0 (C31H23F17O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C31H23F17O3/c1-50-21-11-7-19(8-12-21)24(49,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h3-14,49H,15-16H2,1-2H3

InChIKey

WKTBNLMPYCYJER-UHFFFAOYSA-N

Compound name

[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-bis(4-methoxyphenyl)methanol

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]+	767.14488	266.7
[M+Na]+	789.12682	273.3
[M-H]-	765.13032	256.5
[M+NH4]+	784.17142	205.6
[M+K]+	805.10076	266.9
[M+H-H2O]+	749.13486	246.0
[M+HCOO]-	811.13580	222.8
[M+CH3COO]-	825.15145	276.6
[M+Na-2H]-	787.11227	267.3
[M]+	766.13705	245.2
[M]-	766.13815	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.14488

266.7

[M+Na]+

789.12682

273.3

[M-H]-

765.13032

256.5

[M+NH4]+

784.17142

205.6

[M+K]+

805.10076

266.9

[M+H-H2O]+

749.13486

246.0

[M+HCOO]-

811.13580

222.8

[M+CH3COO]-

825.15145

276.6

[M+Na-2H]-

787.11227

267.3

[M]+

766.13705

245.2

[M]-

766.13815

245.2

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

865758-47-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe