478254-90-9 (C23H19ClN4O2S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)OCC4=CC=CC=C4

InChI

InChI=1S/C23H19ClN4O2S/c1-29-20-11-10-17(12-21(20)30-15-16-6-3-2-4-7-16)14-25-28-22(26-27-23(28)31)18-8-5-9-19(24)13-18/h2-14H,15H2,1H3,(H,27,31)/b25-14+

InChIKey

KLRWJDXDKKLDOU-AFUMVMLFSA-N

Compound name

3-(3-chlorophenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

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]+	451.099016	206.6
[M+Na]+	473.080958	216.9
[M-H]-	449.084464	216.2
[M+NH4]+	468.125563	214.3
[M+K]+	489.054898	207.3
[M+H-H2O]+	433.089000	195.5
[M+HCOO]-	495.089941	219.5
[M+CH3COO]-	509.105591	215.5
[M+Na-2H]-	471.066406	205.8
[M]+	450.09119142	212.7
[M]-	450.09228858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.099016

206.6

[M+Na]+

473.080958

216.9

[M-H]-

449.084464

216.2

[M+NH4]+

468.125563

214.3

[M+K]+

489.054898

207.3

[M+H-H2O]+

433.089000

195.5

[M+HCOO]-

495.089941

219.5

[M+CH3COO]-

509.105591

215.5

[M+Na-2H]-

471.066406

205.8

[M]+

450.09119142

212.7

[M]-

450.09228858

212.7

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

478254-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe