955893-04-6 (C27H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C27H27N3O4S2/c1-2-3-4-8-15-34-22-13-11-19(12-14-22)25-20(17-30(28-25)21-9-6-5-7-10-21)16-23-26(33)29(18-24(31)32)27(35)36-23/h5-7,9-14,16-17H,2-4,8,15,18H2,1H3,(H,31,32)/b23-16-

InChIKey

FVAQLVZKJWRMEU-KQWNVCNZSA-N

Compound name

2-[(5Z)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	522.151576	224.6
[M+Na]+	544.133518	231.7
[M-H]-	520.137024	232.6
[M+NH4]+	539.178123	230.6
[M+K]+	560.107458	223.1
[M+H-H2O]+	504.141560	216.6
[M+HCOO]-	566.142501	231.8
[M+CH3COO]-	580.158151	238.0
[M+Na-2H]-	542.118966	215.2
[M]+	521.14375142	229.8
[M]-	521.14484858	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.151576

224.6

[M+Na]+

544.133518

231.7

[M-H]-

520.137024

232.6

[M+NH4]+

539.178123

230.6

[M+K]+

560.107458

223.1

[M+H-H2O]+

504.141560

216.6

[M+HCOO]-

566.142501

231.8

[M+CH3COO]-

580.158151

238.0

[M+Na-2H]-

542.118966

215.2

[M]+

521.14375142

229.8

[M]-

521.14484858

229.8

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

955893-04-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe