PubChemLite - 1-[(z)-[1-adamantyl(2-pyridyl)methylene]amino]-3-[(4-chlorobenzenecarbothioyl)amino]thiourea (C24H26ClN5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26ClN5S2/c25-19-6-4-18(5-7-19)22(31)28-30-23(32)29-27-21(20-3-1-2-8-26-20)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,28,31)(H2,29,30,32)/b27-21+

InChIKey

BYHRCANMOASHKV-SZXQPVLSSA-N

Compound name

1-[(Z)-[1-adamantyl(pyridin-2-yl)methylidene]amino]-3-[(4-chlorobenzenecarbothioyl)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]+	484.13908	188.4
[M+Na]+	506.12102	186.8
[M-H]-	482.12452	185.7
[M+NH4]+	501.16562	201.8
[M+K]+	522.09496	182.0
[M+H-H2O]+	466.12906	182.0
[M+HCOO]-	528.13000	183.0
[M+CH3COO]-	542.14565	191.7
[M+Na-2H]-	504.10647	200.9
[M]+	483.13125	190.6
[M]-	483.13235	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.13908

188.4

[M+Na]+

506.12102

186.8

[M-H]-

482.12452

185.7

[M+NH4]+

501.16562

201.8

[M+K]+

522.09496

182.0

[M+H-H2O]+

466.12906

182.0

[M+HCOO]-

528.13000

183.0

[M+CH3COO]-

542.14565

191.7

[M+Na-2H]-

504.10647

200.9

[M]+

483.13125

190.6

[M]-

483.13235

190.6

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-[(4-chlorobenzenecarbothioyl)amino]thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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