PubChemLite - Acetic acid, [[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]thio]-, [(2e)-3-(3-methylphenyl)-4-phenyl-2(3h)-thiazolylidene]hydrazide (C25H20N6OS3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N\2C(=CS/C2=N/NC(=O)CSC3=NN=C(S3)C4=CC=CC=N4)C5=CC=CC=C5

InChI

InChI=1S/C25H20N6OS3/c1-17-8-7-11-19(14-17)31-21(18-9-3-2-4-10-18)15-33-24(31)29-27-22(32)16-34-25-30-28-23(35-25)20-12-5-6-13-26-20/h2-15H,16H2,1H3,(H,27,32)/b29-24+

InChIKey

OSKRXSOXDOEIHC-RMLRFSFXSA-N

Compound name

N-[(E)-[3-(3-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

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]+	517.09334	214.0
[M+Na]+	539.07528	226.1
[M-H]-	515.07878	226.8
[M+NH4]+	534.11988	220.4
[M+K]+	555.04922	215.3
[M+H-H2O]+	499.08332	206.2
[M+HCOO]-	561.08426	225.1
[M+CH3COO]-	575.09991	222.5
[M+Na-2H]-	537.06073	213.7
[M]+	516.08551	218.8
[M]-	516.08661	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.09334

214.0

[M+Na]+

539.07528

226.1

[M-H]-

515.07878

226.8

[M+NH4]+

534.11988

220.4

[M+K]+

555.04922

215.3

[M+H-H2O]+

499.08332

206.2

[M+HCOO]-

561.08426

225.1

[M+CH3COO]-

575.09991

222.5

[M+Na-2H]-

537.06073

213.7

[M]+

516.08551

218.8

[M]-

516.08661

218.8

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

Acetic acid, [[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]thio]-, [(2e)-3-(3-methylphenyl)-4-phenyl-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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