PubChemLite - 2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-ethoxyphenyl)methylidene]acetohydrazide (C23H24BrN5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1/C=N/NC(=O)CSC2=NN=C(N2CC(=C)C)C3=CC=C(C=C3)Br

InChI

InChI=1S/C23H24BrN5O2S/c1-4-31-20-8-6-5-7-18(20)13-25-26-21(30)15-32-23-28-27-22(29(23)14-16(2)3)17-9-11-19(24)12-10-17/h5-13H,2,4,14-15H2,1,3H3,(H,26,30)/b25-13+

InChIKey

RHOBKBNNCXYTGY-DHRITJCHSA-N

Compound name

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-ethoxyphenyl)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]+	514.09072	203.8
[M+Na]+	536.07266	213.1
[M-H]-	512.07616	213.5
[M+NH4]+	531.11726	212.9
[M+K]+	552.04660	198.7
[M+H-H2O]+	496.08070	199.5
[M+HCOO]-	558.08164	219.0
[M+CH3COO]-	572.09729	241.1
[M+Na-2H]-	534.05811	203.9
[M]+	513.08289	227.5
[M]-	513.08399	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.09072

203.8

[M+Na]+

536.07266

213.1

[M-H]-

512.07616

213.5

[M+NH4]+

531.11726

212.9

[M+K]+

552.04660

198.7

[M+H-H2O]+

496.08070

199.5

[M+HCOO]-

558.08164

219.0

[M+CH3COO]-

572.09729

241.1

[M+Na-2H]-

534.05811

203.9

[M]+

513.08289

227.5

[M]-

513.08399

227.5

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)-(2-ethoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe