PubChemLite - Conulothiazole c (C25H33ClN2OS)

Structural Information

Molecular Formula

SMILES

CC(CC/C(=C/Cl)/CC1=CC=CC=C1)CC(C)/C=C(\C)/C(=O)NC(C)C2=NC=CS2

InChI

InChI=1S/C25H33ClN2OS/c1-18(10-11-23(17-26)16-22-8-6-5-7-9-22)14-19(2)15-20(3)24(29)28-21(4)25-27-12-13-30-25/h5-9,12-13,15,17-19,21H,10-11,14,16H2,1-4H3,(H,28,29)/b20-15+,23-17-

InChIKey

FMQFYRHBQHQFMX-GHIRWXSUSA-N

Compound name

(2E,9Z)-9-benzyl-10-chloro-2,4,6-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]deca-2,9-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]+	445.20751	213.6
[M+Na]+	467.18945	214.7
[M-H]-	443.19295	217.4
[M+NH4]+	462.23405	223.7
[M+K]+	483.16339	207.8
[M+H-H2O]+	427.19749	205.3
[M+HCOO]-	489.19843	219.9
[M+CH3COO]-	503.21408	231.5
[M+Na-2H]-	465.17490	204.6
[M]+	444.19968	217.3
[M]-	444.20078	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.20751

213.6

[M+Na]+

467.18945

214.7

[M-H]-

443.19295

217.4

[M+NH4]+

462.23405

223.7

[M+K]+

483.16339

207.8

[M+H-H2O]+

427.19749

205.3

[M+HCOO]-

489.19843

219.9

[M+CH3COO]-

503.21408

231.5

[M+Na-2H]-

465.17490

204.6

[M]+

444.19968

217.3

[M]-

444.20078

217.3

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

Conulothiazole c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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