PubChemLite - 1-[(z)-[1-adamantyl(2-pyridyl)methylene]amino]-3-[(2,4-dichlorobenzenecarbothioyl)amino]thiourea (C24H25Cl2N5S2)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)/C(=N/NC(=S)NNC(=S)C4=C(C=C(C=C4)Cl)Cl)/C5=CC=CC=N5

InChI

InChI=1S/C24H25Cl2N5S2/c25-17-4-5-18(19(26)10-17)22(32)29-31-23(33)30-28-21(20-3-1-2-6-27-20)24-11-14-7-15(12-24)9-16(8-14)13-24/h1-6,10,14-16H,7-9,11-13H2,(H,29,32)(H2,30,31,33)/b28-21+

InChIKey

YRDYRYVOGKAQIH-SGWCAAJKSA-N

Compound name

1-[(Z)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-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]+	518.10011	195.2
[M+Na]+	540.08205	194.7
[M-H]-	516.08555	192.6
[M+NH4]+	535.12665	208.2
[M+K]+	556.05599	189.9
[M+H-H2O]+	500.09009	190.4
[M+HCOO]-	562.09103	185.7
[M+CH3COO]-	576.10668	198.3
[M+Na-2H]-	538.06750	206.4
[M]+	517.09228	199.3
[M]-	517.09338	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.10011

195.2

[M+Na]+

540.08205

194.7

[M-H]-

516.08555

192.6

[M+NH4]+

535.12665

208.2

[M+K]+

556.05599

189.9

[M+H-H2O]+

500.09009

190.4

[M+HCOO]-

562.09103

185.7

[M+CH3COO]-

576.10668

198.3

[M+Na-2H]-

538.06750

206.4

[M]+

517.09228

199.3

[M]-

517.09338

199.3

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

1-[(z)-[1-adamantyl(2-pyridyl)methylene]amino]-3-[(2,4-dichlorobenzenecarbothioyl)amino]thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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