PubChemLite - 1-[(e)-1-(1-adamantyl)ethylideneamino]-3-[(2,4-dichlorobenzenecarbothioyl)amino]thiourea (C20H24Cl2N4S2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=S)NNC(=S)C1=C(C=C(C=C1)Cl)Cl)/C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C20H24Cl2N4S2/c1-11(20-8-12-4-13(9-20)6-14(5-12)10-20)23-25-19(28)26-24-18(27)16-3-2-15(21)7-17(16)22/h2-3,7,12-14H,4-6,8-10H2,1H3,(H,24,27)(H2,25,26,28)/b23-11+

InChIKey

MYLGGNIYTZPDGN-FOKLQQMPSA-N

Compound name

1-[(E)-1-(1-adamantyl)ethylideneamino]-3-[(2,4-dichlorobenzenecarbothioyl)amino]thiourea

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]+	455.08922	189.8
[M+Na]+	477.07116	189.4
[M-H]-	453.07466	185.7
[M+NH4]+	472.11576	206.7
[M+K]+	493.04510	184.7
[M+H-H2O]+	437.07920	187.4
[M+HCOO]-	499.08014	180.4
[M+CH3COO]-	513.09579	193.7
[M+Na-2H]-	475.05661	199.0
[M]+	454.08139	193.9
[M]-	454.08249	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.08922

189.8

[M+Na]+

477.07116

189.4

[M-H]-

453.07466

185.7

[M+NH4]+

472.11576

206.7

[M+K]+

493.04510

184.7

[M+H-H2O]+

437.07920

187.4

[M+HCOO]-

499.08014

180.4

[M+CH3COO]-

513.09579

193.7

[M+Na-2H]-

475.05661

199.0

[M]+

454.08139

193.9

[M]-

454.08249

193.9

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

1-[(e)-1-(1-adamantyl)ethylideneamino]-3-[(2,4-dichlorobenzenecarbothioyl)amino]thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe