PubChemLite - Chloro-dimethyl-(3-methylbut-2-enyl)[?]thione (C17H22ClN3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN2C3=C(C=C(C=C3NC2=S)Cl)[C@H](N1CC=C(C)C)C

InChI

InChI=1S/C17H22ClN3S/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12-/m1/s1

InChIKey

SIUWCFHEUWWLTD-VXGBXAGGSA-N

Compound name

(9R,11R)-6-chloro-9,11-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

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]+	336.12956	178.9
[M+Na]+	358.11150	190.0
[M-H]-	334.11500	180.5
[M+NH4]+	353.15610	194.2
[M+K]+	374.08544	185.9
[M+H-H2O]+	318.11954	172.0
[M+HCOO]-	380.12048	184.3
[M+CH3COO]-	394.13613	188.6
[M+Na-2H]-	356.09695	176.3
[M]+	335.12173	181.2
[M]-	335.12283	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.12956

178.9

[M+Na]+

358.11150

190.0

[M-H]-

334.11500

180.5

[M+NH4]+

353.15610

194.2

[M+K]+

374.08544

185.9

[M+H-H2O]+

318.11954

172.0

[M+HCOO]-

380.12048

184.3

[M+CH3COO]-

394.13613

188.6

[M+Na-2H]-

356.09695

176.3

[M]+

335.12173

181.2

[M]-

335.12283

181.2

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

Chloro-dimethyl-(3-methylbut-2-enyl)[?]thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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