PubChemLite - 2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-hydroxy-3,5-diiodophenyl)methylidene]acetohydrazide (C20H19I2N5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C2=C(C(=CC(=C2)I)I)O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H19I2N5O3S/c1-3-27-19(12-4-6-15(30-2)7-5-12)25-26-20(27)31-11-17(28)24-23-10-13-8-14(21)9-16(22)18(13)29/h4-10,29H,3,11H2,1-2H3,(H,24,28)/b23-10+

InChIKey

KEHAUNGCXXEQQS-AUEPDCJTSA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)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]+	663.93708	218.7
[M+Na]+	685.91902	212.0
[M-H]-	661.92252	212.5
[M+NH4]+	680.96362	217.1
[M+K]+	701.89296	218.0
[M+H-H2O]+	645.92706	202.9
[M+HCOO]-	707.92800	224.7
[M+CH3COO]-	721.94365	245.3
[M+Na-2H]-	683.90447	200.2
[M]+	662.92925	218.1
[M]-	662.93035	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.93708

218.7

[M+Na]+

685.91902

212.0

[M-H]-

661.92252

212.5

[M+NH4]+

680.96362

217.1

[M+K]+

701.89296

218.0

[M+H-H2O]+

645.92706

202.9

[M+HCOO]-

707.92800

224.7

[M+CH3COO]-

721.94365

245.3

[M+Na-2H]-

683.90447

200.2

[M]+

662.92925

218.1

[M]-

662.93035

218.1

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

2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-hydroxy-3,5-diiodophenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe