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	197.5
[M+Na]+	506.06207	207.7
[M-H]-	482.06557	207.4
[M+NH4]+	501.10667	208.0
[M+K]+	522.03601	192.8
[M+H-H2O]+	466.07011	193.5
[M+HCOO]-	528.07105	212.8
[M+CH3COO]-	542.08670	236.5
[M+Na-2H]-	504.04752	197.8
[M]+	483.07230	219.8
[M]-	483.07340	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.08013

197.5

[M+Na]+

506.06207

207.7

[M-H]-

482.06557

207.4

[M+NH4]+

501.10667

208.0

[M+K]+

522.03601

192.8

[M+H-H2O]+

466.07011

193.5

[M+HCOO]-

528.07105

212.8

[M+CH3COO]-

542.08670

236.5

[M+Na-2H]-

504.04752

197.8

[M]+

483.07230

219.8

[M]-

483.07340

219.8

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

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