PubChemLite - 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-n-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide (C21H19F6N5O)

Structural Information

Molecular Formula

SMILES

CC1CN(C(CN1C(=O)NC2=CN=C(C=C2)C(F)(F)F)C)C3=CC(=C(C=C3)C#N)C(F)(F)F

InChI

InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)

InChIKey

JKMJQRRLCJXPOK-UHFFFAOYSA-N

Compound name

4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide

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]+	472.15666	204.9
[M+Na]+	494.13860	213.0
[M-H]-	470.14210	200.8
[M+NH4]+	489.18320	207.3
[M+K]+	510.11254	205.5
[M+H-H2O]+	454.14664	183.0
[M+HCOO]-	516.14758	207.9
[M+CH3COO]-	530.16323	243.8
[M+Na-2H]-	492.12405	201.8
[M]+	471.14883	189.6
[M]-	471.14993	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.15666

204.9

[M+Na]+

494.13860

213.0

[M-H]-

470.14210

200.8

[M+NH4]+

489.18320

207.3

[M+K]+

510.11254

205.5

[M+H-H2O]+

454.14664

183.0

[M+HCOO]-

516.14758

207.9

[M+CH3COO]-

530.16323

243.8

[M+Na-2H]-

492.12405

201.8

[M]+

471.14883

189.6

[M]-

471.14993

189.6

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

4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-n-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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