PubChemLite - 623936-38-9 (C28H31N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1OCC(C)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCOC)C4=CC=CC=C4

InChI

InChI=1S/C28H31N3O3S2/c1-19(2)18-34-24-13-8-12-23(20(24)3)26-21(17-31(29-26)22-10-6-5-7-11-22)16-25-27(32)30(28(35)36-25)14-9-15-33-4/h5-8,10-13,16-17,19H,9,14-15,18H2,1-4H3/b25-16-

InChIKey

NJLXBNOKBFOPRK-XYGWBWBKSA-N

Compound name

(5Z)-3-(3-methoxypropyl)-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-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]+	522.18794	226.6
[M+Na]+	544.16988	234.7
[M-H]-	520.17338	236.1
[M+NH4]+	539.21448	233.8
[M+K]+	560.14382	226.5
[M+H-H2O]+	504.17792	218.3
[M+HCOO]-	566.17886	234.5
[M+CH3COO]-	580.19451	242.6
[M+Na-2H]-	542.15533	215.9
[M]+	521.18011	233.6
[M]-	521.18121	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.18794

226.6

[M+Na]+

544.16988

234.7

[M-H]-

520.17338

236.1

[M+NH4]+

539.21448

233.8

[M+K]+

560.14382

226.5

[M+H-H2O]+

504.17792

218.3

[M+HCOO]-

566.17886

234.5

[M+CH3COO]-

580.19451

242.6

[M+Na-2H]-

542.15533

215.9

[M]+

521.18011

233.6

[M]-

521.18121

233.6

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

623936-38-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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