PubChemLite - 2-(4-isopropylbenzylidene)-n(1),n(3)-bis(3-(trifluoromethyl)phenyl)malonamide (C27H22F6N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)C=C(C(=O)NC2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C27H22F6N2O2/c1-16(2)18-11-9-17(10-12-18)13-23(24(36)34-21-7-3-5-19(14-21)26(28,29)30)25(37)35-22-8-4-6-20(15-22)27(31,32)33/h3-16H,1-2H3,(H,34,36)(H,35,37)

InChIKey

MUPOAYHPVZOLCJ-UHFFFAOYSA-N

Compound name

2-[(4-propan-2-ylphenyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

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]+	521.16585	220.7
[M+Na]+	543.14779	224.9
[M-H]-	519.15129	221.8
[M+NH4]+	538.19239	225.2
[M+K]+	559.12173	218.1
[M+H-H2O]+	503.15583	205.8
[M+HCOO]-	565.15677	231.1
[M+CH3COO]-	579.17242	248.5
[M+Na-2H]-	541.13324	217.0
[M]+	520.15802	211.6
[M]-	520.15912	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16585

220.7

[M+Na]+

543.14779

224.9

[M-H]-

519.15129

221.8

[M+NH4]+

538.19239

225.2

[M+K]+

559.12173

218.1

[M+H-H2O]+

503.15583

205.8

[M+HCOO]-

565.15677

231.1

[M+CH3COO]-

579.17242

248.5

[M+Na-2H]-

541.13324

217.0

[M]+

520.15802

211.6

[M]-

520.15912

211.6

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

2-(4-isopropylbenzylidene)-n(1),n(3)-bis(3-(trifluoromethyl)phenyl)malonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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