PubChemLite - Schembl2684965 (C22H14Cl2F6N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(F)(F)F)NC(=O)C2=CC(=C(C=C2)Cl)N(CC(=O)N)C3=C(C=C(C=N3)C(F)(F)F)Cl

InChI

InChI=1S/C22H14Cl2F6N4O2/c23-15-6-1-11(20(36)33-14-4-2-12(3-5-14)21(25,26)27)7-17(15)34(10-18(31)35)19-16(24)8-13(9-32-19)22(28,29)30/h1-9H,10H2,(H2,31,35)(H,33,36)

InChIKey

YLOQUQYZKPTZAV-UHFFFAOYSA-N

Compound name

3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-4-chloro-N-[4-(trifluoromethyl)phenyl]benzamide

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]+	551.04708	216.9
[M+Na]+	573.02902	225.6
[M-H]-	549.03252	218.5
[M+NH4]+	568.07362	221.4
[M+K]+	589.00296	217.8
[M+H-H2O]+	533.03706	203.0
[M+HCOO]-	595.03800	221.5
[M+CH3COO]-	609.05365	253.7
[M+Na-2H]-	571.01447	215.2
[M]+	550.03925	214.2
[M]-	550.04035	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.04708

216.9

[M+Na]+

573.02902

225.6

[M-H]-

549.03252

218.5

[M+NH4]+

568.07362

221.4

[M+K]+

589.00296

217.8

[M+H-H2O]+

533.03706

203.0

[M+HCOO]-

595.03800

221.5

[M+CH3COO]-

609.05365

253.7

[M+Na-2H]-

571.01447

215.2

[M]+

550.03925

214.2

[M]-

550.04035

214.2

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

Schembl2684965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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