PubChemLite - 934708-86-8 (C27H18F9N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N)C(F)(F)F)OC2=CC(=CC(=C2)OC3=C(C=C(C=C3)N)C(F)(F)F)OC4=C(C=C(C=C4)N)C(F)(F)F

InChI

InChI=1S/C27H18F9N3O3/c28-25(29,30)19-7-13(37)1-4-22(19)40-16-10-17(41-23-5-2-14(38)8-20(23)26(31,32)33)12-18(11-16)42-24-6-3-15(39)9-21(24)27(34,35)36/h1-12H,37-39H2

InChIKey

IHZUMPNXUUHJNH-UHFFFAOYSA-N

Compound name

4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline

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]+	604.12768	204.7
[M+Na]+	626.10962	206.9
[M+NH4]+	621.15422	203.7
[M+K]+	642.08356	204.0
[M-H]-	602.11312	200.8
[M+Na-2H]-	624.09507	204.8
[M]+	603.11985	203.5
[M]-	603.12095	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.12768

204.7

[M+Na]+

626.10962

206.9

[M+NH4]+

621.15422

203.7

[M+K]+

642.08356

204.0

[M-H]-

602.11312

200.8

[M+Na-2H]-

624.09507

204.8

[M]+

603.11985

203.5

[M]-

603.12095

203.5

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

934708-86-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe