PubChemLite - Tfpo-cf2-5dxdfb (C30H27F7O3)

Structural Information

Molecular Formula

SMILES

CCCCCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)F)F)(F)F)F

InChI

InChI=1S/C30H27F7O3/c1-2-3-4-9-28-10-11-29(38-16-28,39-17-28)20-7-5-18(6-8-20)19-12-22(31)26(23(32)13-19)30(36,37)40-21-14-24(33)27(35)25(34)15-21/h5-8,12-15H,2-4,9-11,16-17H2,1H3

InChIKey

KHUAXIXUTOBCIF-UHFFFAOYSA-N

Compound name

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane

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]+	569.19208	242.8
[M+Na]+	591.17402	250.2
[M-H]-	567.17752	241.1
[M+NH4]+	586.21862	252.0
[M+K]+	607.14796	244.4
[M+H-H2O]+	551.18206	223.9
[M+HCOO]-	613.18300	240.8
[M+CH3COO]-	627.19865	245.6
[M+Na-2H]-	589.15947	243.8
[M]+	568.18425	240.9
[M]-	568.18535	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.19208

242.8

[M+Na]+

591.17402

250.2

[M-H]-

567.17752

241.1

[M+NH4]+

586.21862

252.0

[M+K]+

607.14796

244.4

[M+H-H2O]+

551.18206

223.9

[M+HCOO]-

613.18300

240.8

[M+CH3COO]-

627.19865

245.6

[M+Na-2H]-

589.15947

243.8

[M]+

568.18425

240.9

[M]-

568.18535

240.9

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

Tfpo-cf2-5dxdfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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