PubChemLite - 624724-46-5 (C27H21N3OS2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C(=O)/C(=C/C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C27H21N3OS2/c31-26-24(33-27(32)29(26)17-16-20-10-4-1-5-11-20)18-22-19-30(23-14-8-3-9-15-23)28-25(22)21-12-6-2-7-13-21/h1-15,18-19H,16-17H2/b24-18-

InChIKey

XBFLWASKNXAZFV-MOHJPFBDSA-N

Compound name

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-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]+	468.11988	213.1
[M+Na]+	490.10182	223.3
[M-H]-	466.10532	225.6
[M+NH4]+	485.14642	222.0
[M+K]+	506.07576	213.0
[M+H-H2O]+	450.10986	204.1
[M+HCOO]-	512.11080	223.7
[M+CH3COO]-	526.12645	221.5
[M+Na-2H]-	488.08727	205.9
[M]+	467.11205	214.4
[M]-	467.11315	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.11988

213.1

[M+Na]+

490.10182

223.3

[M-H]-

466.10532

225.6

[M+NH4]+

485.14642

222.0

[M+K]+

506.07576

213.0

[M+H-H2O]+

450.10986

204.1

[M+HCOO]-

512.11080

223.7

[M+CH3COO]-

526.12645

221.5

[M+Na-2H]-

488.08727

205.9

[M]+

467.11205

214.4

[M]-

467.11315

214.4

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

624724-46-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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