PubChemLite - Tfmepo-cf2-metft (C27H16F8O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)C(F)(F)F)(F)F)F)F

InChI

InChI=1S/C27H16F8O/c1-15-2-4-16(5-3-15)17-6-11-21(22(28)12-17)18-13-23(29)25(24(30)14-18)27(34,35)36-20-9-7-19(8-10-20)26(31,32)33/h2-14H,1H3

InChIKey

PLTQMFIDAONJSM-UHFFFAOYSA-N

Compound name

2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

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]+	509.11461	221.9
[M+Na]+	531.09655	233.0
[M-H]-	507.10005	225.0
[M+NH4]+	526.14115	228.1
[M+K]+	547.07049	223.3
[M+H-H2O]+	491.10459	204.0
[M+HCOO]-	553.10553	231.8
[M+CH3COO]-	567.12118	243.9
[M+Na-2H]-	529.08200	218.5
[M]+	508.10678	213.9
[M]-	508.10788	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.11461

221.9

[M+Na]+

531.09655

233.0

[M-H]-

507.10005

225.0

[M+NH4]+

526.14115

228.1

[M+K]+

547.07049

223.3

[M+H-H2O]+

491.10459

204.0

[M+HCOO]-

553.10553

231.8

[M+CH3COO]-

567.12118

243.9

[M+Na-2H]-

529.08200

218.5

[M]+

508.10678

213.9

[M]-

508.10788

213.9

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

Tfmepo-cf2-metft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe