PubChemLite - Schembl2686303 (C22H14Cl2F6N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)C2=CC(=C(C=C2)Cl)N(CC(=O)N)C3=C(C=C(C=N3)C(F)(F)F)Cl)OC(F)(F)F

InChI

InChI=1S/C22H14Cl2F6N4O3/c23-15-6-1-11(20(36)33-13-2-4-14(5-3-13)37-22(28,29)30)7-17(15)34(10-18(31)35)19-16(24)8-12(9-32-19)21(25,26)27/h1-9H,10H2,(H2,31,35)(H,33,36)

InChIKey

FZDJPSLGLZJDRY-UHFFFAOYSA-N

Compound name

3-[(2-amino-2-oxoethyl)-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-4-chloro-N-[4-(trifluoromethoxy)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]+	567.04198	218.7
[M+Na]+	589.02392	227.2
[M-H]-	565.02742	220.4
[M+NH4]+	584.06852	222.5
[M+K]+	604.99786	220.3
[M+H-H2O]+	549.03196	204.7
[M+HCOO]-	611.03290	223.6
[M+CH3COO]-	625.04855	255.8
[M+Na-2H]-	587.00937	217.4
[M]+	566.03415	217.4
[M]-	566.03525	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.04198

218.7

[M+Na]+

589.02392

227.2

[M-H]-

565.02742

220.4

[M+NH4]+

584.06852

222.5

[M+K]+

604.99786

220.3

[M+H-H2O]+

549.03196

204.7

[M+HCOO]-

611.03290

223.6

[M+CH3COO]-

625.04855

255.8

[M+Na-2H]-

587.00937

217.4

[M]+

566.03415

217.4

[M]-

566.03525

217.4

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

Schembl2686303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe