PubChemLite - N'-[(e)-(3-bromo-4-methoxyphenyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C28H28BrN5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC(=C(C=C4)OC)Br

InChI

InChI=1S/C28H28BrN5O2S/c1-28(2,3)21-13-11-20(12-14-21)26-32-33-27(34(26)22-8-6-5-7-9-22)37-18-25(35)31-30-17-19-10-15-24(36-4)23(29)16-19/h5-17H,18H2,1-4H3,(H,31,35)/b30-17+

InChIKey

MJYGYQSLIBPSCA-OCSSWDANSA-N

Compound name

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-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]+	578.12198	223.3
[M+Na]+	600.10392	232.4
[M-H]-	576.10742	235.9
[M+NH4]+	595.14852	229.8
[M+K]+	616.07786	218.3
[M+H-H2O]+	560.11196	218.6
[M+HCOO]-	622.11290	237.2
[M+CH3COO]-	636.12855	251.5
[M+Na-2H]-	598.08937	224.4
[M]+	577.11415	246.8
[M]-	577.11525	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.12198

223.3

[M+Na]+

600.10392

232.4

[M-H]-

576.10742

235.9

[M+NH4]+

595.14852

229.8

[M+K]+

616.07786

218.3

[M+H-H2O]+

560.11196

218.6

[M+HCOO]-

622.11290

237.2

[M+CH3COO]-

636.12855

251.5

[M+Na-2H]-

598.08937

224.4

[M]+

577.11415

246.8

[M]-

577.11525

246.8

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

N'-[(e)-(3-bromo-4-methoxyphenyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe