623940-52-3 (C27H27N3O4S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4)C

InChI

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

InChIKey

LWXKBPQGHUDWHO-KQWNVCNZSA-N

Compound name

3-[(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic 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	224.9
[M+Na]+	544.133518	232.7
[M-H]-	520.137024	233.2
[M+NH4]+	539.178123	231.1
[M+K]+	560.107458	224.1
[M+H-H2O]+	504.141560	217.2
[M+HCOO]-	566.142501	232.0
[M+CH3COO]-	580.158151	239.3
[M+Na-2H]-	542.118966	214.8
[M]+	521.14375142	230.5
[M]-	521.14484858	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.151576

224.9

[M+Na]+

544.133518

232.7

[M-H]-

520.137024

233.2

[M+NH4]+

539.178123

231.1

[M+K]+

560.107458

224.1

[M+H-H2O]+

504.141560

217.2

[M+HCOO]-

566.142501

232.0

[M+CH3COO]-

580.158151

239.3

[M+Na-2H]-

542.118966

214.8

[M]+

521.14375142

230.5

[M]-

521.14484858

230.5

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

623940-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe