PubChemLite - Acetic acid, [[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]thio]-, [(2e)-3-(2-bromophenyl)-4-phenyl-2(3h)-thiazolylidene]hydrazide (C24H17BrN6OS3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CS/C(=N/NC(=O)CSC3=NN=C(S3)C4=CC=CC=N4)/N2C5=CC=CC=C5Br

InChI

InChI=1S/C24H17BrN6OS3/c25-17-10-4-5-12-19(17)31-20(16-8-2-1-3-9-16)14-33-23(31)29-27-21(32)15-34-24-30-28-22(35-24)18-11-6-7-13-26-18/h1-14H,15H2,(H,27,32)/b29-23+

InChIKey

RTXJTNUMJHSONS-BYNJWEBRSA-N

Compound name

N-[(E)-[3-(2-bromophenyl)-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]+	580.98824	192.5
[M+Na]+	602.97018	207.8
[M-H]-	578.97368	207.6
[M+NH4]+	598.01478	201.2
[M+K]+	618.94412	191.7
[M+H-H2O]+	562.97822	192.9
[M+HCOO]-	624.97916	203.3
[M+CH3COO]-	638.99481	204.2
[M+Na-2H]-	600.95563	196.6
[M]+	579.98041	214.7
[M]-	579.98151	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.98824

192.5

[M+Na]+

602.97018

207.8

[M-H]-

578.97368

207.6

[M+NH4]+

598.01478

201.2

[M+K]+

618.94412

191.7

[M+H-H2O]+

562.97822

192.9

[M+HCOO]-

624.97916

203.3

[M+CH3COO]-

638.99481

204.2

[M+Na-2H]-

600.95563

196.6

[M]+

579.98041

214.7

[M]-

579.98151

214.7

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-(2-bromophenyl)-4-phenyl-2(3h)-thiazolylidene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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