PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(9-ethyl-9h-carbazol-3-yl)methylidene]acetohydrazide (C32H27ClN6OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)/C=N/NC(=O)CSC3=NN=C(N3C4=CC=C(C=C4)C)C5=CC=C(C=C5)Cl)C6=CC=CC=C61

InChI

InChI=1S/C32H27ClN6OS/c1-3-38-28-7-5-4-6-26(28)27-18-22(10-17-29(27)38)19-34-35-30(40)20-41-32-37-36-31(23-11-13-24(33)14-12-23)39(32)25-15-8-21(2)9-16-25/h4-19H,3,20H2,1-2H3,(H,35,40)/b34-19+

InChIKey

GNFSZZHHEIYJCI-ALQBTCKLSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(9-ethylcarbazol-3-yl)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]+	579.17288	241.3
[M+Na]+	601.15482	252.7
[M-H]-	577.15832	253.7
[M+NH4]+	596.19942	247.0
[M+K]+	617.12876	242.4
[M+H-H2O]+	561.16286	229.7
[M+HCOO]-	623.16380	254.0
[M+CH3COO]-	637.17945	248.7
[M+Na-2H]-	599.14027	239.8
[M]+	578.16505	252.2
[M]-	578.16615	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17288

241.3

[M+Na]+

601.15482

252.7

[M-H]-

577.15832

253.7

[M+NH4]+

596.19942

247.0

[M+K]+

617.12876

242.4

[M+H-H2O]+

561.16286

229.7

[M+HCOO]-

623.16380

254.0

[M+CH3COO]-

637.17945

248.7

[M+Na-2H]-

599.14027

239.8

[M]+

578.16505

252.2

[M]-

578.16615

252.2

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

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(9-ethyl-9h-carbazol-3-yl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe