PubChemLite - 623940-35-2 (C27H29N3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C27H29N3OS2/c1-2-3-4-5-6-13-18-29-26(31)24(33-27(29)32)19-22-20-30(23-16-11-8-12-17-23)28-25(22)21-14-9-7-10-15-21/h7-12,14-17,19-20H,2-6,13,18H2,1H3/b24-19-

InChIKey

ZPUDENWDZVXBGA-CLCOLTQESA-N

Compound name

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-octyl-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]+	476.18248	216.1
[M+Na]+	498.16442	224.6
[M-H]-	474.16792	225.1
[M+NH4]+	493.20902	225.2
[M+K]+	514.13836	214.7
[M+H-H2O]+	458.17246	207.3
[M+HCOO]-	520.17340	225.2
[M+CH3COO]-	534.18905	223.7
[M+Na-2H]-	496.14987	207.0
[M]+	475.17465	219.9
[M]-	475.17575	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18248

216.1

[M+Na]+

498.16442

224.6

[M-H]-

474.16792

225.1

[M+NH4]+

493.20902

225.2

[M+K]+

514.13836

214.7

[M+H-H2O]+

458.17246

207.3

[M+HCOO]-

520.17340

225.2

[M+CH3COO]-

534.18905

223.7

[M+Na-2H]-

496.14987

207.0

[M]+

475.17465

219.9

[M]-

475.17575

219.9

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

623940-35-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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