PubChemLite - 2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-3-pyridinylmethylidene]acetohydrazide (C20H19BrN6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H19BrN6OS/c1-14(2)12-27-19(16-5-7-17(21)8-6-16)25-26-20(27)29-13-18(28)24-23-11-15-4-3-9-22-10-15/h3-11H,1,12-13H2,2H3,(H,24,28)/b23-11+

InChIKey

RQISXYBTJDQJKP-FOKLQQMPSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]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]+	471.05971	189.9
[M+Na]+	493.04165	200.2
[M-H]-	469.04515	198.7
[M+NH4]+	488.08625	199.5
[M+K]+	509.01559	185.6
[M+H-H2O]+	453.04969	185.9
[M+HCOO]-	515.05063	204.9
[M+CH3COO]-	529.06628	232.4
[M+Na-2H]-	491.02710	192.2
[M]+	470.05188	211.6
[M]-	470.05298	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.05971

189.9

[M+Na]+

493.04165

200.2

[M-H]-

469.04515

198.7

[M+NH4]+

488.08625

199.5

[M+K]+

509.01559

185.6

[M+H-H2O]+

453.04969

185.9

[M+HCOO]-

515.05063

204.9

[M+CH3COO]-

529.06628

232.4

[M+Na-2H]-

491.02710

192.2

[M]+

470.05188

211.6

[M]-

470.05298

211.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe