PubChemLite - N'-[(e)-1-(4-bromophenyl)ethylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C22H21Br2N5OS)

Structural Information

Molecular Formula

SMILES

CC(=C)CN1C(=NN=C1SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br

InChI

InChI=1S/C22H21Br2N5OS/c1-14(2)12-29-21(17-6-10-19(24)11-7-17)27-28-22(29)31-13-20(30)26-25-15(3)16-4-8-18(23)9-5-16/h4-11H,1,12-13H2,2-3H3,(H,26,30)/b25-15+

InChIKey

OCOKRCJWCRAPSP-MFKUBSTISA-N

Compound name

N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-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]+	561.99062	184.9
[M+Na]+	583.97256	193.6
[M-H]-	559.97606	194.5
[M+NH4]+	579.01716	194.6
[M+K]+	599.94650	176.2
[M+H-H2O]+	543.98060	190.1
[M+HCOO]-	605.98154	195.4
[M+CH3COO]-	619.99719	244.3
[M+Na-2H]-	581.95801	186.0
[M]+	560.98279	221.4
[M]-	560.98389	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.99062

184.9

[M+Na]+

583.97256

193.6

[M-H]-

559.97606

194.5

[M+NH4]+

579.01716

194.6

[M+K]+

599.94650

176.2

[M+H-H2O]+

543.98060

190.1

[M+HCOO]-

605.98154

195.4

[M+CH3COO]-

619.99719

244.3

[M+Na-2H]-

581.95801

186.0

[M]+

560.98279

221.4

[M]-

560.98389

221.4

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

N'-[(e)-1-(4-bromophenyl)ethylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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