PubChemLite - Fluralaner (C22H17Cl2F6N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

InChI

InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)

InChIKey

MLBZKOGAMRTSKP-UHFFFAOYSA-N

Compound name

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]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]+	556.06238	218.3
[M+Na]+	578.04432	227.5
[M-H]-	554.04782	220.0
[M+NH4]+	573.08892	225.2
[M+K]+	594.01826	220.7
[M+H-H2O]+	538.05236	206.4
[M+HCOO]-	600.05330	220.8
[M+CH3COO]-	614.06895	247.6
[M+Na-2H]-	576.02977	216.7
[M]+	555.05455	217.1
[M]-	555.05565	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.06238

218.3

[M+Na]+

578.04432

227.5

[M-H]-

554.04782

220.0

[M+NH4]+

573.08892

225.2

[M+K]+

594.01826

220.7

[M+H-H2O]+

538.05236

206.4

[M+HCOO]-

600.05330

220.8

[M+CH3COO]-

614.06895

247.6

[M+Na-2H]-

576.02977

216.7

[M]+

555.05455

217.1

[M]-

555.05565

217.1

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

Fluralaner

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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