623935-86-4 (C26H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H27N3O4S2/c1-4-33-14-8-13-28-25(30)23(35-26(28)34)16-19-17-29(20-9-6-5-7-10-20)27-24(19)18-11-12-21(31-2)22(15-18)32-3/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3/b23-16-

InChIKey

SMYILVWTQXAINB-KQWNVCNZSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	510.151576	222.2
[M+Na]+	532.133518	231.2
[M-H]-	508.137024	231.9
[M+NH4]+	527.178123	229.8
[M+K]+	548.107458	223.4
[M+H-H2O]+	492.141560	213.9
[M+HCOO]-	554.142501	231.9
[M+CH3COO]-	568.158151	238.3
[M+Na-2H]-	530.118966	213.4
[M]+	509.14375142	230.3
[M]-	509.14484858	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.151576

222.2

[M+Na]+

532.133518

231.2

[M-H]-

508.137024

231.9

[M+NH4]+

527.178123

229.8

[M+K]+

548.107458

223.4

[M+H-H2O]+

492.141560

213.9

[M+HCOO]-

554.142501

231.9

[M+CH3COO]-

568.158151

238.3

[M+Na-2H]-

530.118966

213.4

[M]+

509.14375142

230.3

[M]-

509.14484858

230.3

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

623935-86-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe