PubChemLite - 623933-05-1 (C28H31N3O2S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OCCC(C)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C28H31N3O2S2/c1-5-20(4)31-27(32)25(35-28(31)34)17-22-18-30(23-9-7-6-8-10-23)29-26(22)21-11-13-24(14-12-21)33-16-15-19(2)3/h6-14,17-20H,5,15-16H2,1-4H3/b25-17-

InChIKey

XLDCWXNKWRQCFP-UQQQWYQISA-N

Compound name

(5Z)-3-butan-2-yl-5-[[3-[4-(3-methylbutoxy)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]+	506.19304	222.9
[M+Na]+	528.17498	230.3
[M-H]-	504.17848	232.2
[M+NH4]+	523.21958	230.7
[M+K]+	544.14892	222.1
[M+H-H2O]+	488.18302	214.7
[M+HCOO]-	550.18396	229.7
[M+CH3COO]-	564.19961	229.9
[M+Na-2H]-	526.16043	211.8
[M]+	505.18521	227.8
[M]-	505.18631	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19304

222.9

[M+Na]+

528.17498

230.3

[M-H]-

504.17848

232.2

[M+NH4]+

523.21958

230.7

[M+K]+

544.14892

222.1

[M+H-H2O]+

488.18302

214.7

[M+HCOO]-

550.18396

229.7

[M+CH3COO]-

564.19961

229.9

[M+Na-2H]-

526.16043

211.8

[M]+

505.18521

227.8

[M]-

505.18631

227.8

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

623933-05-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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