PubChemLite - Barbamide (C20H23Cl3N2O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C/C(=C\C(=O)N(C)[C@@H](CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)(Cl)Cl

InChI

InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1

InChIKey

UGNRFJOMRFTXSQ-ITRHSTPOSA-N

Compound name

(E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

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]+	461.06188	204.1
[M+Na]+	483.04382	208.3
[M-H]-	459.04732	209.1
[M+NH4]+	478.08842	215.3
[M+K]+	499.01776	202.9
[M+H-H2O]+	443.05186	197.8
[M+HCOO]-	505.05280	203.2
[M+CH3COO]-	519.06845	229.5
[M+Na-2H]-	481.02927	199.0
[M]+	460.05405	211.5
[M]-	460.05515	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.06188

204.1

[M+Na]+

483.04382

208.3

[M-H]-

459.04732

209.1

[M+NH4]+

478.08842

215.3

[M+K]+

499.01776

202.9

[M+H-H2O]+

443.05186

197.8

[M+HCOO]-

505.05280

203.2

[M+CH3COO]-

519.06845

229.5

[M+Na-2H]-

481.02927

199.0

[M]+

460.05405

211.5

[M]-

460.05515

211.5

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

Barbamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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