PubChemLite - Herbamide b (C17H23Cl3N2OS)

Structural Information

Molecular Formula

SMILES

C[C@@H](C/C=C/C=C(\C)/C(=O)N[C@H](C1=NC=CS1)C(C)C)C(Cl)(Cl)Cl

InChI

InChI=1S/C17H23Cl3N2OS/c1-11(2)14(16-21-9-10-24-16)22-15(23)12(3)7-5-6-8-13(4)17(18,19)20/h5-7,9-11,13-14H,8H2,1-4H3,(H,22,23)/b6-5+,12-7+/t13-,14-/m0/s1

InChIKey

SASMNYHOQIJNIJ-CBZHAUGTSA-N

Compound name

(2E,4E,7S)-8,8,8-trichloro-2,7-dimethyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide

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]+	409.06694	194.7
[M+Na]+	431.04888	198.8
[M-H]-	407.05238	195.3
[M+NH4]+	426.09348	207.5
[M+K]+	447.02282	192.0
[M+H-H2O]+	391.05692	190.0
[M+HCOO]-	453.05786	191.7
[M+CH3COO]-	467.07351	219.7
[M+Na-2H]-	429.03433	187.7
[M]+	408.05911	198.6
[M]-	408.06021	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.06694

194.7

[M+Na]+

431.04888

198.8

[M-H]-

407.05238

195.3

[M+NH4]+

426.09348

207.5

[M+K]+

447.02282

192.0

[M+H-H2O]+

391.05692

190.0

[M+HCOO]-

453.05786

191.7

[M+CH3COO]-

467.07351

219.7

[M+Na-2H]-

429.03433

187.7

[M]+

408.05911

198.6

[M]-

408.06021

198.6

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

Herbamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe