PubChemLite - Tfpo-cf2-2hifb (C30H21F7O)

Structural Information

Molecular Formula

SMILES

CCC1CC2=C(C1)C=C(C=C2)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/C30H21F7O/c1-2-16-9-19-7-8-20(11-21(19)10-16)17-3-5-18(6-4-17)22-12-24(31)28(25(32)13-22)30(36,37)38-23-14-26(33)29(35)27(34)15-23/h3-8,11-16H,2,9-10H2,1H3

InChIKey

ZNQUHMCSODLSCK-UHFFFAOYSA-N

Compound name

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-ethyl-2,3-dihydro-1H-indene

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]+	531.15538	231.1
[M+Na]+	553.13732	242.2
[M-H]-	529.14082	236.4
[M+NH4]+	548.18192	239.5
[M+K]+	569.11126	231.5
[M+H-H2O]+	513.14536	214.6
[M+HCOO]-	575.14630	241.8
[M+CH3COO]-	589.16195	237.5
[M+Na-2H]-	551.12277	223.5
[M]+	530.14755	225.3
[M]-	530.14865	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.15538

231.1

[M+Na]+

553.13732

242.2

[M-H]-

529.14082

236.4

[M+NH4]+

548.18192

239.5

[M+K]+

569.11126

231.5

[M+H-H2O]+

513.14536

214.6

[M+HCOO]-

575.14630

241.8

[M+CH3COO]-

589.16195

237.5

[M+Na-2H]-

551.12277

223.5

[M]+

530.14755

225.3

[M]-

530.14865

225.3

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

Tfpo-cf2-2hifb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe