PubChemLite - 94593-44-9 (C32H34F6N2O4)

Structural Information

Molecular Formula

SMILES

CCN(C(C)CC1=CC(=CC=C1)C(F)(F)F)OC(=O)C2=CC=C(C=C2)C(=O)ON(CC)C(C)CC3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C32H34F6N2O4/c1-5-39(21(3)17-23-9-7-11-27(19-23)31(33,34)35)43-29(41)25-13-15-26(16-14-25)30(42)44-40(6-2)22(4)18-24-10-8-12-28(20-24)32(36,37)38/h7-16,19-22H,5-6,17-18H2,1-4H3

InChIKey

ONBWCRFNRHKGFD-UHFFFAOYSA-N

Compound name

bis[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] benzene-1,4-dicarboxylate

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]+	625.24953	248.6
[M+Na]+	647.23147	250.0
[M-H]-	623.23497	251.3
[M+NH4]+	642.27607	249.7
[M+K]+	663.20541	247.4
[M+H-H2O]+	607.23951	232.1
[M+HCOO]-	669.24045	258.4
[M+CH3COO]-	683.25610	273.5
[M+Na-2H]-	645.21692	241.7
[M]+	624.24170	247.0
[M]-	624.24280	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.24953

248.6

[M+Na]+

647.23147

250.0

[M-H]-

623.23497

251.3

[M+NH4]+

642.27607

249.7

[M+K]+

663.20541

247.4

[M+H-H2O]+

607.23951

232.1

[M+HCOO]-

669.24045

258.4

[M+CH3COO]-

683.25610

273.5

[M+Na-2H]-

645.21692

241.7

[M]+

624.24170

247.0

[M]-

624.24280

247.0

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

94593-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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