PubChemLite - Febantel (C20H22N4O6S)

Structural Information

Molecular Formula

SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC

InChI

InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

InChIKey

HMCCXLBXIJMERM-UHFFFAOYSA-N

Compound name

methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate

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]+	447.13328	202.7
[M+Na]+	469.11522	208.5
[M+NH4]+	464.15982	205.6
[M+K]+	485.08916	203.5
[M-H]-	445.11872	205.1
[M+Na-2H]-	467.10067	207.1
[M]+	446.12545	203.9
[M]-	446.12655	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.13328

202.7

[M+Na]+

469.11522

208.5

[M+NH4]+

464.15982

205.6

[M+K]+

485.08916

203.5

[M-H]-

445.11872

205.1

[M+Na-2H]-

467.10067

207.1

[M]+

446.12545

203.9

[M]-

446.12655

203.9

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

Febantel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe