PubChemLite - 2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-methylphenyl)methylidene]acetohydrazide (C22H22BrN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2CC(=C)C)C3=CC=C(C=C3)Br

InChI

InChI=1S/C22H22BrN5OS/c1-15(2)13-28-21(18-8-10-19(23)11-9-18)26-27-22(28)30-14-20(29)25-24-12-17-6-4-16(3)5-7-17/h4-12H,1,13-14H2,2-3H3,(H,25,29)/b24-12+

InChIKey

KNVXWPMBAFLLAR-WYMPLXKRSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]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]+	484.08013	197.3
[M+Na]+	506.06207	200.1
[M+NH4]+	501.10667	199.5
[M+K]+	522.03601	198.8
[M-H]-	482.06557	200.2
[M+Na-2H]-	504.04752	201.5
[M]+	483.07230	197.5
[M]-	483.07340	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.08013

197.3

[M+Na]+

506.06207

200.1

[M+NH4]+

501.10667

199.5

[M+K]+

522.03601

198.8

[M-H]-

482.06557

200.2

[M+Na-2H]-

504.04752

201.5

[M]+

483.07230

197.5

[M]-

483.07340

197.5

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)-(4-methylphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe