PubChemLite - 623934-76-9 (C28H23N3OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)C)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C28H23N3OS2/c1-19-8-12-21(13-9-19)17-30-27(32)25(34-28(30)33)16-23-18-31(24-6-4-3-5-7-24)29-26(23)22-14-10-20(2)11-15-22/h3-16,18H,17H2,1-2H3/b25-16-

InChIKey

JMUNPFSZQDIFNM-XYGWBWBKSA-N

Compound name

(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(4-methylphenyl)-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]+	482.13555	217.9
[M+Na]+	504.11749	229.1
[M-H]-	480.12099	231.0
[M+NH4]+	499.16209	226.7
[M+K]+	520.09143	218.6
[M+H-H2O]+	464.12553	209.2
[M+HCOO]-	526.12647	228.0
[M+CH3COO]-	540.14212	226.5
[M+Na-2H]-	502.10294	209.0
[M]+	481.12772	220.4
[M]-	481.12882	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.13555

217.9

[M+Na]+

504.11749

229.1

[M-H]-

480.12099

231.0

[M+NH4]+

499.16209

226.7

[M+K]+

520.09143

218.6

[M+H-H2O]+

464.12553

209.2

[M+HCOO]-

526.12647

228.0

[M+CH3COO]-

540.14212

226.5

[M+Na-2H]-

502.10294

209.0

[M]+

481.12772

220.4

[M]-

481.12882

220.4

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

623934-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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