477330-22-6 (C25H25N5O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)OC)OC)C4=CN=CC=C4

InChI

InChI=1S/C25H25N5O4S/c1-4-34-19-9-7-18(8-10-19)30-24(17-6-5-13-26-15-17)28-29-25(30)35-16-23(31)27-21-12-11-20(32-2)14-22(21)33-3/h5-15H,4,16H2,1-3H3,(H,27,31)

InChIKey

ILYZZGMABSBYGB-UHFFFAOYSA-N

Compound name

N-(2,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-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]+	492.169996	216.2
[M+Na]+	514.151938	223.5
[M-H]-	490.155444	224.6
[M+NH4]+	509.196543	219.6
[M+K]+	530.125878	217.0
[M+H-H2O]+	474.159980	203.9
[M+HCOO]-	536.160921	230.9
[M+CH3COO]-	550.176571	223.5
[M+Na-2H]-	512.137386	215.0
[M]+	491.16217142	223.8
[M]-	491.16326858	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.169996

216.2

[M+Na]+

514.151938

223.5

[M-H]-

490.155444

224.6

[M+NH4]+

509.196543

219.6

[M+K]+

530.125878

217.0

[M+H-H2O]+

474.159980

203.9

[M+HCOO]-

536.160921

230.9

[M+CH3COO]-

550.176571

223.5

[M+Na-2H]-

512.137386

215.0

[M]+

491.16217142

223.8

[M]-

491.16326858

223.8

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

477330-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe