PubChemLite - 2,11-dodecadione, 2,11-bis(4-phenyl-3-thiosemicarbazone) (C26H36N6S2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=S)NC1=CC=CC=C1)/CCCCCCCC/C(=N/NC(=S)NC2=CC=CC=C2)/C

InChI

InChI=1S/C26H36N6S2/c1-21(29-31-25(33)27-23-17-11-7-12-18-23)15-9-5-3-4-6-10-16-22(2)30-32-26(34)28-24-19-13-8-14-20-24/h7-8,11-14,17-20H,3-6,9-10,15-16H2,1-2H3,(H2,27,31,33)(H2,28,32,34)/b29-21+,30-22+

InChIKey

GNAMKLXWRKLMTK-VFIVCBTMSA-N

Compound name

1-phenyl-3-[(E)-[(11E)-11-(phenylcarbamothioylhydrazinylidene)dodecan-2-ylidene]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]+	497.25158	217.1
[M+Na]+	519.23352	214.5
[M-H]-	495.23702	222.2
[M+NH4]+	514.27812	223.2
[M+K]+	535.20746	206.7
[M+H-H2O]+	479.24156	205.2
[M+HCOO]-	541.24250	231.2
[M+CH3COO]-	555.25815	255.6
[M+Na-2H]-	517.21897	216.8
[M]+	496.24375	216.6
[M]-	496.24485	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.25158

217.1

[M+Na]+

519.23352

214.5

[M-H]-

495.23702

222.2

[M+NH4]+

514.27812

223.2

[M+K]+

535.20746

206.7

[M+H-H2O]+

479.24156

205.2

[M+HCOO]-

541.24250

231.2

[M+CH3COO]-

555.25815

255.6

[M+Na-2H]-

517.21897

216.8

[M]+

496.24375

216.6

[M]-

496.24485

216.6

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

2,11-dodecadione, 2,11-bis(4-phenyl-3-thiosemicarbazone)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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