PubChemLite - N'-[(e)-(4-bromophenyl)methylidene]-2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C21H19Br2N5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19Br2N5OS/c1-14(2)12-28-20(16-5-9-18(23)10-6-16)26-27-21(28)30-13-19(29)25-24-11-15-3-7-17(22)8-4-15/h3-11H,1,12-13H2,2H3,(H,25,29)/b24-11+

InChIKey

DTBIPDCBEZOXRR-BHGWPJFGSA-N

Compound name

N-[(E)-(4-bromophenyl)methylideneamino]-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]+	547.97498	180.6
[M+Na]+	569.95692	189.9
[M-H]-	545.96042	190.2
[M+NH4]+	565.00152	190.8
[M+K]+	585.93086	172.3
[M+H-H2O]+	529.96496	185.9
[M+HCOO]-	591.96590	192.2
[M+CH3COO]-	605.98155	241.5
[M+Na-2H]-	567.94237	182.8
[M]+	546.96715	217.2
[M]-	546.96825	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.97498

180.6

[M+Na]+

569.95692

189.9

[M-H]-

545.96042

190.2

[M+NH4]+

565.00152

190.8

[M+K]+

585.93086

172.3

[M+H-H2O]+

529.96496

185.9

[M+HCOO]-

591.96590

192.2

[M+CH3COO]-

605.98155

241.5

[M+Na-2H]-

567.94237

182.8

[M]+

546.96715

217.2

[M]-

546.96825

217.2

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

N'-[(e)-(4-bromophenyl)methylidene]-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

Patent stripe