PubChemLite - N-(2-methylsulfinyl-1,1-dimethyl-ethyl)-n'-(2-methyl-4-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)phenyl)phthalamide (C23H23F7N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=CC=CC=C2C(=O)NC(C)(C)CS(=O)C

InChI

InChI=1S/C23H23F7N2O3S/c1-13-11-14(21(24,22(25,26)27)23(28,29)30)9-10-17(13)31-18(33)15-7-5-6-8-16(15)19(34)32-20(2,3)12-36(4)35/h5-11H,12H2,1-4H3,(H,31,33)(H,32,34)

InChIKey

BMWUVXGFZUPLIC-UHFFFAOYSA-N

Compound name

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide

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]+	541.13908	215.9
[M+Na]+	563.12102	220.5
[M-H]-	539.12452	212.7
[M+NH4]+	558.16562	220.5
[M+K]+	579.09496	215.3
[M+H-H2O]+	523.12906	202.2
[M+HCOO]-	585.13000	218.5
[M+CH3COO]-	599.14565	249.4
[M+Na-2H]-	561.10647	214.3
[M]+	540.13125	209.4
[M]-	540.13235	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.13908

215.9

[M+Na]+

563.12102

220.5

[M-H]-

539.12452

212.7

[M+NH4]+

558.16562

220.5

[M+K]+

579.09496

215.3

[M+H-H2O]+

523.12906

202.2

[M+HCOO]-

585.13000

218.5

[M+CH3COO]-

599.14565

249.4

[M+Na-2H]-

561.10647

214.3

[M]+

540.13125

209.4

[M]-

540.13235

209.4

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

N-(2-methylsulfinyl-1,1-dimethyl-ethyl)-n'-(2-methyl-4-(1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl)phenyl)phthalamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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